1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

C12H9N3O2 — CID 67417112

IUPAC1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESO=C(O)C1=NCN2C1=CN=Cc1ccccc12
InChIInChI=1S/C12H9N3O2/c16-12(17)11-10-6-13-5-8-3-1-2-4-9(8)15(10)7-14-11/h1-6H,7H2,(H,16,17)
InChIKeyBCDMOBYAJQEXIL-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.26
Rot. Bonds1

About 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 67417112) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
PubChem CID67417112
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESO=C(O)C1=NCN2C1=CN=Cc1ccccc12
InChIInChI=1S/C12H9N3O2/c16-12(17)11-10-6-13-5-8-3-1-2-4-9(8)15(10)7-14-11/h1-6H,7H2,(H,16,17)
InChIKeyBCDMOBYAJQEXIL-UHFFFAOYSA-N
XLogP1.26
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (CID 67417112) is 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is O=C(O)C1=NCN2C1=CN=Cc1ccccc12.
What is the InChIKey of 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is BCDMOBYAJQEXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c16-12(17)11-10-6-13-5-8-3-1-2-4-9(8)15(10)7-14-11/h1-6H,7H2,(H,16,17).
What are the key properties of 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 67417112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).