6H-1,4-benzodiazepine-5-carboxylic acid

C10H8N2O2 — CID 67365806

IUPAC6H-1,4-benzodiazepine-5-carboxylic acid
SMILESO=C(O)C1=C2CC=CC=C2N=CC=N1
InChIInChI=1S/C10H8N2O2/c13-10(14)9-7-3-1-2-4-8(7)11-5-6-12-9/h1-2,4-6H,3H2,(H,13,14)
InChIKeyMDTCAZUVPSZRJJ-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.32
Rot. Bonds1

About 6H-1,4-benzodiazepine-5-carboxylic acid

6H-1,4-benzodiazepine-5-carboxylic acid (PubChem CID 67365806) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 6H-1,4-benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name6H-1,4-benzodiazepine-5-carboxylic acid
PubChem CID67365806
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name6H-1,4-benzodiazepine-5-carboxylic acid
SMILESO=C(O)C1=C2CC=CC=C2N=CC=N1
InChIInChI=1S/C10H8N2O2/c13-10(14)9-7-3-1-2-4-8(7)11-5-6-12-9/h1-2,4-6H,3H2,(H,13,14)
InChIKeyMDTCAZUVPSZRJJ-UHFFFAOYSA-N
XLogP1.32
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6H-1,4-benzodiazepine-5-carboxylic acid?
The IUPAC name of 6H-1,4-benzodiazepine-5-carboxylic acid (CID 67365806) is 6H-1,4-benzodiazepine-5-carboxylic acid.
What is the SMILES notation for 6H-1,4-benzodiazepine-5-carboxylic acid?
The canonical SMILES for 6H-1,4-benzodiazepine-5-carboxylic acid is O=C(O)C1=C2CC=CC=C2N=CC=N1.
What is the InChIKey of 6H-1,4-benzodiazepine-5-carboxylic acid?
The InChIKey is MDTCAZUVPSZRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c13-10(14)9-7-3-1-2-4-8(7)11-5-6-12-9/h1-2,4-6H,3H2,(H,13,14).
What are the key properties of 6H-1,4-benzodiazepine-5-carboxylic acid?
6H-1,4-benzodiazepine-5-carboxylic acid has a molecular weight of 188.19 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-1,4-benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 67365806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).