3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid

C15H14N2O4 — CID 1494210

IUPAC3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
SMILESCc1cc(C=C[N+](=O)[O-])c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H14N2O4/c1-10-8-12(6-7-16(20)21)11(2)17(10)14-5-3-4-13(9-14)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeySOIXTWNTJBMIAO-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.04
Rot. Bonds4

About 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid

3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid (PubChem CID 1494210) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
PubChem CID1494210
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
SMILESCc1cc(C=C[N+](=O)[O-])c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H14N2O4/c1-10-8-12(6-7-16(20)21)11(2)17(10)14-5-3-4-13(9-14)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeySOIXTWNTJBMIAO-UHFFFAOYSA-N
XLogP3.04
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]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

2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 126209341
1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole
CID 126012858
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine
CID 879890
3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
CID 7324929
3-[2,5-dimethyl-3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 2893488
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
3-[2,5-dimethyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 17186154
4-[(E)-2-nitroethenyl]benzoic acid
CID 7016907
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 170891353
3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3803108
(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid (CID 1494210) is 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid is Cc1cc(C=C[N+](=O)[O-])c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is SOIXTWNTJBMIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-8-12(6-7-16(20)21)11(2)17(10)14-5-3-4-13(9-14)15(18)19/h3-9H,1-2H3,(H,18,19).
What are the key properties of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid?
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1494210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).