4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid

C14H11N3O4 — CID 5476886

IUPAC4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid
SMILESC=Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11N3O4/c1-2-16-12(15-9-13(16)17(20)21)8-5-10-3-6-11(7-4-10)14(18)19/h2-9H,1H2,(H,18,19)/b8-5+
InChIKeyRBNZISNWCHORNF-VMPITWQZSA-N
MW285.26 g/mol
LogP2.76
Rot. Bonds5

About 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid

4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid (PubChem CID 5476886) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid
PubChem CID5476886
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid
SMILESC=Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11N3O4/c1-2-16-12(15-9-13(16)17(20)21)8-5-10-3-6-11(7-4-10)14(18)19/h2-9H,1H2,(H,18,19)/b8-5+
InChIKeyRBNZISNWCHORNF-VMPITWQZSA-N
XLogP2.76
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.76
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'}

Analyze 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Metronidazole Benzoate
CID 83213
4-(1H-imidazol-1-ylmethyl)benzoic acid
CID 10330479
4-(3-Imidazol-1-ylpropyl)benzoic acid;hydrochloride
CID 12870525
4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride
CID 12870437
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate
CID 34885361
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-methylbenzoate
CID 133716025
1-Ethyl-3-methylimidazolium benzoate
CID 11379267
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-fluorobenzoate
CID 330720
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 3-methylbenzoate
CID 133716045
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 3,5-dimethylbenzoate
CID 137636496
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 2-methylbenzoate
CID 137640939
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-[(dimethylamino)methyl]benzoate
CID 44462224

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid (CID 5476886) is 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid is C=Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid?
The InChIKey is RBNZISNWCHORNF-VMPITWQZSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-2-16-12(15-9-13(16)17(20)21)8-5-10-3-6-11(7-4-10)14(18)19/h2-9H,1H2,(H,18,19)/b8-5+.
What are the key properties of 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid?
4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid has a molecular weight of 285.26 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 5476886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).