1H-1,5-benzodiazepine-2-carboxylic acid

C10H8N2O2 — CID 159959078

IUPAC1H-1,5-benzodiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC=Nc2ccccc2N1
InChIInChI=1S/C10H8N2O2/c13-10(14)9-5-6-11-7-3-1-2-4-8(7)12-9/h1-6,12H,(H,13,14)
InChIKeyODBZQUNMMJHCLK-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.78
Rot. Bonds1

About 1H-1,5-benzodiazepine-2-carboxylic acid

1H-1,5-benzodiazepine-2-carboxylic acid (PubChem CID 159959078) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 1H-1,5-benzodiazepine-2-carboxylic acid.

Molecular Properties

Compound Name1H-1,5-benzodiazepine-2-carboxylic acid
PubChem CID159959078
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name1H-1,5-benzodiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC=Nc2ccccc2N1
InChIInChI=1S/C10H8N2O2/c13-10(14)9-5-6-11-7-3-1-2-4-8(7)12-9/h1-6,12H,(H,13,14)
InChIKeyODBZQUNMMJHCLK-UHFFFAOYSA-N
XLogP1.78
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

bis(1H-1,5-benzodiazepin-2-yl)methanone
CID 174805429
2-phenyl-1H-1,5-benzodiazepine
CID 28688803
2-(11H-benzo[b][1,4]benzodiazepin-7-yl)benzoic acid
CID 23160091
acetaldehyde;2-methylidene-1H-quinoxaline
CID 142957624
2-(1,2-dihydroquinoxalin-2-yl)acetic acid
CID 68738150
[(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone
CID 11973138
1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone
CID 157498302
2,10-dihydro-1H-cyclopenta[b][1,5]benzodiazepin-3-one
CID 45491411
2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone
CID 10165611
spiro[indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 90702501
acetic acid;2,10-dihydrophenazine
CID 162312358
4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
CID 59295097

Frequently Asked Questions

What is the IUPAC name of 1H-1,5-benzodiazepine-2-carboxylic acid?
The IUPAC name of 1H-1,5-benzodiazepine-2-carboxylic acid (CID 159959078) is 1H-1,5-benzodiazepine-2-carboxylic acid.
What is the SMILES notation for 1H-1,5-benzodiazepine-2-carboxylic acid?
The canonical SMILES for 1H-1,5-benzodiazepine-2-carboxylic acid is O=C(O)C1=CC=Nc2ccccc2N1.
What is the InChIKey of 1H-1,5-benzodiazepine-2-carboxylic acid?
The InChIKey is ODBZQUNMMJHCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c13-10(14)9-5-6-11-7-3-1-2-4-8(7)12-9/h1-6,12H,(H,13,14).
What are the key properties of 1H-1,5-benzodiazepine-2-carboxylic acid?
1H-1,5-benzodiazepine-2-carboxylic acid has a molecular weight of 188.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,5-benzodiazepine-2-carboxylic acid is sourced from PubChem (CID 159959078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).