3-Amino-4-cyano-2-methyl-7-nitro-1(2H)-isoquinolinone
Basic information
- CAS
130651-64-8- Standard SMILES
Cn1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O- InChIKey
HACOMJRQRUDLMI-UHFFFAOYSA-N- Molecular formula
- C11H8N4O3
- Average molar mass
- 244.21 g/mol
- Monoisotopic mass
- 244.05964013
Names & identifiers
- Preferred name
- 3-Amino-4-cyano-2-methyl-7-nitro-1(2H)-isoquinolinone
- IUPAC
- 3-amino-2-methyl-7-nitro-1-oxoisoquinoline-4-carbonitrile
- English name
- 4-Isoquinolinecarbonitrile, 3-amino-1,2-dihydro-2-methyl-7-nitro-1-oxo-
- Molecular formula
- C11H8N4O3
- Molecular weight
- 244.21
Names & synonyms
130651-64-8RefChem:4972573-amino-4-cyano-2-methyl-7-nitro-1(2h)-isoquinolinone660-487-63-amino-2-methyl-7-nitro-1-oxo-1,2-dihydroisoquinoline-4-carbonitrile3-amino-2-methyl-7-nitro-1-oxoisoquinoline-4-carbonitrileOprea1_359793AKOS024325121CCG-233215ST504471383-amino-2-methyl-7-nitro-1-oxo-2-hydroisoquinoline-4-carbonitrile3-amino-2-methyl-7-nitro-1-oxo-1,2-dihydro-4-isoquinolinecarbonitrile
Show more names
4-Isoquinolinecarbonitrile, 3-amino-1,2-dihydro-2-methyl-7-nitro-1-oxo-
Database identifiers
- CAS
130651-64-8- PubChem CID
- 2802146
- EC Number
- 660-487-6
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 484
Physicochemical properties
- Boiling point
- 549.4 · 549.4±50.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 1.63 · 1.63±0.20(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Suppliers
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Related reactions
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Compound notes
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