2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid

C16H13N5O2 — CID 12051284

IUPAC2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
SMILESNc1cccc2[nH]c(Cc3nc4c(C(=O)O)cccc4[nH]3)nc12
InChIInChI=1S/C16H13N5O2/c17-9-4-2-6-11-15(9)21-13(19-11)7-12-18-10-5-1-3-8(16(22)23)14(10)20-12/h1-6H,7,17H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyQBMFEIXRCYOQJR-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.31
Rot. Bonds3

About 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid

2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 12051284) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID12051284
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
SMILESNc1cccc2[nH]c(Cc3nc4c(C(=O)O)cccc4[nH]3)nc12
InChIInChI=1S/C16H13N5O2/c17-9-4-2-6-11-15(9)21-13(19-11)7-12-18-10-5-1-3-8(16(22)23)14(10)20-12/h1-6H,7,17H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyQBMFEIXRCYOQJR-UHFFFAOYSA-N
XLogP2.31
TPSA120.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid (CID 12051284) is 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid is Nc1cccc2[nH]c(Cc3nc4c(C(=O)O)cccc4[nH]3)nc12.
What is the InChIKey of 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is QBMFEIXRCYOQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c17-9-4-2-6-11-15(9)21-13(19-11)7-12-18-10-5-1-3-8(16(22)23)14(10)20-12/h1-6H,7,17H2,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 12051284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).