11-Ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
Basic information
- CAS
750599-25-8- Standard SMILES
CCc1cc(=O)n2c([nH]c3ccccc32)c1C#N- InChIKey
ACAAPKOMFIGKAK-UHFFFAOYSA-N- Molecular formula
- C14H11N3O
- Average molar mass
- 237.26 g/mol
- Monoisotopic mass
- 237.09021198
Names & identifiers
- Preferred name
- 11-Ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
- IUPAC
- 3-ethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
Names & synonyms
11-Ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile750599-25-811-ethyl-13-oxo-1,8-diazatricyclo(7.4.0.0,2,7)trideca-2,4,6,9,11-pentaene-10-carbonitrileRefChem:437240890-491-5SMR000153066MLS000566016CHEMBL1574262SCHEMBL316537353-ethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrileHMS2168P06HMS3312C05
Show more names
AFB59925AKOS000117053EN300-07912SR-01000052949SR-01000052949-1Z5592883511-ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,9,11-pentaene-10-carbonitrile
Database identifiers
- CAS
750599-25-8- PubChem CID
- 2114010
- ChEMBL
CHEMBL1574262- EC Number
- 890-491-5
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 56.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 508
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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