9H-1,4-benzodiazepine-8-carboxamide

C10H9N3O — CID 69495396

IUPAC9H-1,4-benzodiazepine-8-carboxamide
SMILESNC(=O)C1=CC=C2C=NC=CN=C2C1
InChIInChI=1S/C10H9N3O/c11-10(14)7-1-2-8-6-12-3-4-13-9(8)5-7/h1-4,6H,5H2,(H2,11,14)
InChIKeyBCVVDCOESYMWAC-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.72
Rot. Bonds1

About 9H-1,4-benzodiazepine-8-carboxamide

9H-1,4-benzodiazepine-8-carboxamide (PubChem CID 69495396) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 9H-1,4-benzodiazepine-8-carboxamide.

Molecular Properties

Compound Name9H-1,4-benzodiazepine-8-carboxamide
PubChem CID69495396
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name9H-1,4-benzodiazepine-8-carboxamide
SMILESNC(=O)C1=CC=C2C=NC=CN=C2C1
InChIInChI=1S/C10H9N3O/c11-10(14)7-1-2-8-6-12-3-4-13-9(8)5-7/h1-4,6H,5H2,(H2,11,14)
InChIKeyBCVVDCOESYMWAC-UHFFFAOYSA-N
XLogP0.72
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9H-1,4-benzodiazepine-8-carboxamide?
The IUPAC name of 9H-1,4-benzodiazepine-8-carboxamide (CID 69495396) is 9H-1,4-benzodiazepine-8-carboxamide.
What is the SMILES notation for 9H-1,4-benzodiazepine-8-carboxamide?
The canonical SMILES for 9H-1,4-benzodiazepine-8-carboxamide is NC(=O)C1=CC=C2C=NC=CN=C2C1.
What is the InChIKey of 9H-1,4-benzodiazepine-8-carboxamide?
The InChIKey is BCVVDCOESYMWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c11-10(14)7-1-2-8-6-12-3-4-13-9(8)5-7/h1-4,6H,5H2,(H2,11,14).
What are the key properties of 9H-1,4-benzodiazepine-8-carboxamide?
9H-1,4-benzodiazepine-8-carboxamide has a molecular weight of 187.20 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-1,4-benzodiazepine-8-carboxamide is sourced from PubChem (CID 69495396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).