Basic information
- CAS
130651-67-1- Standard SMILES
COc1ccc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)cc1- InChIKey
SRFPVHYAPYBZLI-UHFFFAOYSA-N- Molecular formula
- C17H12N4O4
- Average molar mass
- 336.3 g/mol
- Monoisotopic mass
- 336.08585488
Overview
3-amino-2-(4-methoxyphenyl)-7-nitro-1-oxo-4-isoquinolinecarbonitrile is a member of isoquinolines.
Names & identifiers
- Preferred name
- 3-Amino-2-(4-methoxyphenyl)-7-nitro-1-oxo-4-isoquinolinecarbonitrile
- IUPAC
- 3-amino-2-(4-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
Names & synonyms
3-amino-2-(4-methoxyphenyl)-7-nitro-1-oxo-4-isoquinolinecarbonitrile3-amino-2-(4-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrileMLS000589617SMR0002129563-amino-2-(4-methoxyphenyl)-7-nitro-1-oxo-1,2-dihydroisoquinoline-4-carbonitrile3-Amino-2-(4-methoxy-phenyl)-7-nitro-1-oxo-1,2-dihydro-isoquinoline-4-carbonitrileOprea1_769325130651-67-1cid_910790CHEMBL1458308BDBM51060CHEBI:121198
Show more names
DTXSID401133705HMS2585K08STL321833AKOS022118590Q272097263-amino-1-keto-2-(4-methoxyphenyl)-7-nitro-isoquinoline-4-carbonitrile3-Amino-1,2-dihydro-2-(4-methoxyphenyl)-7-nitro-1-oxo-4-isoquinolinecarbonitrile3-azanyl-2-(4-methoxyphenyl)-7-nitro-1-oxidanylidene-isoquinoline-4-carbonitrile
Database identifiers
- CAS
130651-67-1- PubChem CID
- 910790
- DTXSID
DTXSID401133705- ChEMBL
CHEMBL1458308- ChEBI
CHEBI:121198
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 639
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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