2H-2,4-benzodiazepine-1-carboxamide

C10H9N3O — CID 87801126

IUPAC2H-2,4-benzodiazepine-1-carboxamide
SMILESNC(=O)C1=c2ccccc2=CN=CN1
InChIInChI=1S/C10H9N3O/c11-10(14)9-8-4-2-1-3-7(8)5-12-6-13-9/h1-6H,(H2,11,14)(H,12,13)
InChIKeySYVGJBDJVZNSCL-UHFFFAOYSA-N
MW187.20 g/mol
LogP-1.35
Rot. Bonds1

About 2H-2,4-benzodiazepine-1-carboxamide

2H-2,4-benzodiazepine-1-carboxamide (PubChem CID 87801126) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 2H-2,4-benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2H-2,4-benzodiazepine-1-carboxamide
PubChem CID87801126
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name2H-2,4-benzodiazepine-1-carboxamide
SMILESNC(=O)C1=c2ccccc2=CN=CN1
InChIInChI=1S/C10H9N3O/c11-10(14)9-8-4-2-1-3-7(8)5-12-6-13-9/h1-6H,(H2,11,14)(H,12,13)
InChIKeySYVGJBDJVZNSCL-UHFFFAOYSA-N
XLogP-1.35
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-2,4-benzodiazepine-1-carboxamide?
The IUPAC name of 2H-2,4-benzodiazepine-1-carboxamide (CID 87801126) is 2H-2,4-benzodiazepine-1-carboxamide.
What is the SMILES notation for 2H-2,4-benzodiazepine-1-carboxamide?
The canonical SMILES for 2H-2,4-benzodiazepine-1-carboxamide is NC(=O)C1=c2ccccc2=CN=CN1.
What is the InChIKey of 2H-2,4-benzodiazepine-1-carboxamide?
The InChIKey is SYVGJBDJVZNSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c11-10(14)9-8-4-2-1-3-7(8)5-12-6-13-9/h1-6H,(H2,11,14)(H,12,13).
What are the key properties of 2H-2,4-benzodiazepine-1-carboxamide?
2H-2,4-benzodiazepine-1-carboxamide has a molecular weight of 187.20 g/mol, XLogP of -1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-2,4-benzodiazepine-1-carboxamide is sourced from PubChem (CID 87801126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).