3-benzyl-2-iminobenzimidazole-1-carboxylic acid

C15H13N3O2 — CID 22930573

IUPAC3-benzyl-2-iminobenzimidazole-1-carboxylic acid
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1C(=O)O
InChIInChI=1S/C15H13N3O2/c16-14-17(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)18(14)15(19)20/h1-9,16H,10H2,(H,19,20)/b16-14-
InChIKeyCYRGBWRVALLRAH-PEZBUJJGSA-N
MW267.29 g/mol
LogP2.50
Rot. Bonds2

About 3-benzyl-2-iminobenzimidazole-1-carboxylic acid

3-benzyl-2-iminobenzimidazole-1-carboxylic acid (PubChem CID 22930573) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-benzyl-2-iminobenzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-2-iminobenzimidazole-1-carboxylic acid
PubChem CID22930573
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name3-benzyl-2-iminobenzimidazole-1-carboxylic acid
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1C(=O)O
InChIInChI=1S/C15H13N3O2/c16-14-17(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)18(14)15(19)20/h1-9,16H,10H2,(H,19,20)/b16-14-
InChIKeyCYRGBWRVALLRAH-PEZBUJJGSA-N
XLogP2.50
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-iminobenzimidazole-1-carboxylic acid?
The IUPAC name of 3-benzyl-2-iminobenzimidazole-1-carboxylic acid (CID 22930573) is 3-benzyl-2-iminobenzimidazole-1-carboxylic acid.
What is the SMILES notation for 3-benzyl-2-iminobenzimidazole-1-carboxylic acid?
The canonical SMILES for 3-benzyl-2-iminobenzimidazole-1-carboxylic acid is [H]/N=c1/n(Cc2ccccc2)c2ccccc2n1C(=O)O.
What is the InChIKey of 3-benzyl-2-iminobenzimidazole-1-carboxylic acid?
The InChIKey is CYRGBWRVALLRAH-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-14-17(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)18(14)15(19)20/h1-9,16H,10H2,(H,19,20)/b16-14-.
What are the key properties of 3-benzyl-2-iminobenzimidazole-1-carboxylic acid?
3-benzyl-2-iminobenzimidazole-1-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-iminobenzimidazole-1-carboxylic acid is sourced from PubChem (CID 22930573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).