2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid

C16H11N3O3 — CID 169352881

IUPAC2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C=Nc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H11N3O3/c20-9-17-12-4-1-10(2-5-12)7-15-18-13-6-3-11(16(21)22)8-14(13)19-15/h1-6,8H,7H2,(H,18,19)(H,21,22)
InChIKeyBTHMSYOGSUTYQC-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.82
Rot. Bonds4

About 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid

2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 169352881) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID169352881
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C=Nc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H11N3O3/c20-9-17-12-4-1-10(2-5-12)7-15-18-13-6-3-11(16(21)22)8-14(13)19-15/h1-6,8H,7H2,(H,18,19)(H,21,22)
InChIKeyBTHMSYOGSUTYQC-UHFFFAOYSA-N
XLogP2.82
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
CID 168537694
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829299
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 44630855
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole
CID 169354820

Frequently Asked Questions

What is the IUPAC name of 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid (CID 169352881) is 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid is O=C=Nc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is BTHMSYOGSUTYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-9-17-12-4-1-10(2-5-12)7-15-18-13-6-3-11(16(21)22)8-14(13)19-15/h1-6,8H,7H2,(H,18,19)(H,21,22).
What are the key properties of 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid?
2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 169352881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).