3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid

C17H13N3O4 — CID 82560637

IUPAC3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccnc2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H13N3O4/c21-17(22)14-3-1-2-12(10-14)11-19-9-8-18-16(19)13-4-6-15(7-5-13)20(23)24/h1-10H,11H2,(H,21,22)
InChIKeyJXHWVIKVZNONRL-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.20
Rot. Bonds5

About 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid

3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 82560637) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID82560637
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccnc2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H13N3O4/c21-17(22)14-3-1-2-12(10-14)11-19-9-8-18-16(19)13-4-6-15(7-5-13)20(23)24/h1-10H,11H2,(H,21,22)
InChIKeyJXHWVIKVZNONRL-UHFFFAOYSA-N
XLogP3.20
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561642
3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid
CID 70708154
3-[[2-[3-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid
CID 70758433
benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
CID 173037307
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
CID 82559941
2-(2-bromophenyl)-1-[(3-nitrophenyl)methyl]imidazole
CID 82562245
methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561233
3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558759
[3-[(2-phenylimidazol-1-yl)methyl]phenyl]methanamine
CID 61069749

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid (CID 82560637) is 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccnc2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is JXHWVIKVZNONRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-17(22)14-3-1-2-12(10-14)11-19-9-8-18-16(19)13-4-6-15(7-5-13)20(23)24/h1-10H,11H2,(H,21,22).
What are the key properties of 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid?
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 323.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 82560637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).