3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid

C12H12N4O4 — CID 64525123

IUPAC3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncc[nH]1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H12N4O4/c17-9-5-7(11(18)19)1-2-8(9)16-12(20)15-6-10-13-3-4-14-10/h1-5,17H,6H2,(H,13,14)(H,18,19)(H2,15,16,20)
InChIKeyKYQZBBPCYQAJEB-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.14
Rot. Bonds4

About 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid

3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 64525123) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID64525123
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncc[nH]1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H12N4O4/c17-9-5-7(11(18)19)1-2-8(9)16-12(20)15-6-10-13-3-4-14-10/h1-5,17H,6H2,(H,13,14)(H,18,19)(H2,15,16,20)
InChIKeyKYQZBBPCYQAJEB-UHFFFAOYSA-N
XLogP1.14
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
CID 64525317
1-(2-chlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 22439180
3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403201
2-(1H-imidazol-2-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412295
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
1-(3,4-dichlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 64531467
3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523745
1-(3,5-difluorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 75389672
2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64524531
2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid
CID 104601596
1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
CID 75438861

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid (CID 64525123) is 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ncc[nH]1)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is KYQZBBPCYQAJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c17-9-5-7(11(18)19)1-2-8(9)16-12(20)15-6-10-13-3-4-14-10/h1-5,17H,6H2,(H,13,14)(H,18,19)(H2,15,16,20).
What are the key properties of 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid?
3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.14, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 64525123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).