3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid

C12H10N4O2 — CID 67466021

IUPAC3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid
SMILESN#Cc1ccc2nc(C3CN(C(=O)O)C3)[nH]c2c1
InChIInChI=1S/C12H10N4O2/c13-4-7-1-2-9-10(3-7)15-11(14-9)8-5-16(6-8)12(17)18/h1-3,8H,5-6H2,(H,14,15)(H,17,18)
InChIKeyLMLCMOBPRGXHJD-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.51
Rot. Bonds1

About 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid

3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid (PubChem CID 67466021) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid
PubChem CID67466021
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid
SMILESN#Cc1ccc2nc(C3CN(C(=O)O)C3)[nH]c2c1
InChIInChI=1S/C12H10N4O2/c13-4-7-1-2-9-10(3-7)15-11(14-9)8-5-16(6-8)12(17)18/h1-3,8H,5-6H2,(H,14,15)(H,17,18)
InChIKeyLMLCMOBPRGXHJD-UHFFFAOYSA-N
XLogP1.51
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid (CID 67466021) is 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid is N#Cc1ccc2nc(C3CN(C(=O)O)C3)[nH]c2c1.
What is the InChIKey of 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid?
The InChIKey is LMLCMOBPRGXHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-4-7-1-2-9-10(3-7)15-11(14-9)8-5-16(6-8)12(17)18/h1-3,8H,5-6H2,(H,14,15)(H,17,18).
What are the key properties of 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid?
3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid is sourced from PubChem (CID 67466021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).