1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid

C12H9FN2O4 — CID 112647636

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9FN2O4/c13-9-4-8(5-10(6-9)15(18)19)7-14-3-1-2-11(14)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyTWWASOHUNUGOKQ-UHFFFAOYSA-N
MW264.21 g/mol
LogP2.28
Rot. Bonds4

About 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid

1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 112647636) has the molecular formula C12H9FN2O4 and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID112647636
Molecular FormulaC12H9FN2O4
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9FN2O4/c13-9-4-8(5-10(6-9)15(18)19)7-14-3-1-2-11(14)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyTWWASOHUNUGOKQ-UHFFFAOYSA-N
XLogP2.28
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic 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

1-Phenylpyrrole-2-carboxylic acid
CID 227455
1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
1-(2-Carboxyphenyl)pyrrole-2-carboxylic acid
CID 2741134
3-{2-[(hydroxyimino)methyl]-1H-pyrrol-1-yl}benzoic acid
CID 9556945
1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 13331296
3-(4-Fluorophenyl)-1-sulfamoyl-pyrrole-2-carboxylic acid
CID 155907517
3-[2-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 1622899
4-[(Benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carboxylic acid
CID 44568500
3-Carboxy-1-(4-nitrobenzyl)pyridinium
CID 23723138
3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 835173
1-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxylic acid
CID 18627068

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid (CID 112647636) is 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is TWWASOHUNUGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4/c13-9-4-8(5-10(6-9)15(18)19)7-14-3-1-2-11(14)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 264.21 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 112647636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).