4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid

C12H11N3O3 — CID 110466534

IUPAC4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ncc[nH]2)cc1
InChIInChI=1S/C12H11N3O3/c16-11(10-13-5-6-14-10)15-7-8-1-3-9(4-2-8)12(17)18/h1-6H,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFNJLIBQFZMCTRS-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.04
Rot. Bonds4

About 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid

4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid (PubChem CID 110466534) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid
PubChem CID110466534
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ncc[nH]2)cc1
InChIInChI=1S/C12H11N3O3/c16-11(10-13-5-6-14-10)15-7-8-1-3-9(4-2-8)12(17)18/h1-6H,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFNJLIBQFZMCTRS-UHFFFAOYSA-N
XLogP1.04
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(benzylcarbamoylamino)methyl]benzoic acid
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4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid (CID 110466534) is 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ncc[nH]2)cc1.
What is the InChIKey of 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid?
The InChIKey is FNJLIBQFZMCTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-11(10-13-5-6-14-10)15-7-8-1-3-9(4-2-8)12(17)18/h1-6H,7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid?
4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 110466534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).