4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid

C12H11N3O4 — CID 141007132

IUPAC4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)OCc1cnc[nH]1
InChIInChI=1S/C12H11N3O4/c16-11(17)8-1-3-9(4-2-8)15-12(18)19-6-10-5-13-7-14-10/h1-5,7H,6H2,(H,13,14)(H,15,18)(H,16,17)
InChIKeyBMOCMDFCRHMYPO-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.86
Rot. Bonds4

About 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid

4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid (PubChem CID 141007132) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid
PubChem CID141007132
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)OCc1cnc[nH]1
InChIInChI=1S/C12H11N3O4/c16-11(17)8-1-3-9(4-2-8)15-12(18)19-6-10-5-13-7-14-10/h1-5,7H,6H2,(H,13,14)(H,15,18)(H,16,17)
InChIKeyBMOCMDFCRHMYPO-UHFFFAOYSA-N
XLogP1.86
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1H-imidazol-5-ylmethyl)phenyl]methyl N-phenylcarbamate
CID 23368213
3-(1H-imidazol-5-yl)propyl N-(4-chlorophenyl)carbamate
CID 10062176
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
CID 62763549
1H-imidazol-5-ylmethyl 4-chlorobenzoate
CID 29068
5-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-3-carboxylic acid
CID 53224753
ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate
CID 110697987
3-(1H-imidazol-5-yl)propyl N-(3-acetylphenyl)carbamate
CID 11808309
4-[[2-(carboxymethoxy)acetyl]amino]benzoic acid
CID 61327264
N-(4-tert-butylphenyl)-3-(1H-imidazol-5-yl)propanamide
CID 110697927
4-(2H-triazole-4-carbonylamino)benzoic acid
CID 62033868
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
4-[[2-(4-aminobenzoyl)oxyacetyl]amino]benzoic acid
CID 23971573

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid (CID 141007132) is 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)OCc1cnc[nH]1.
What is the InChIKey of 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid?
The InChIKey is BMOCMDFCRHMYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-11(17)8-1-3-9(4-2-8)15-12(18)19-6-10-5-13-7-14-10/h1-5,7H,6H2,(H,13,14)(H,15,18)(H,16,17).
What are the key properties of 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid?
4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid has a molecular weight of 261.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 141007132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).