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

C13H11FN2O4 — CID 102604598

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(Cc2cc(F)cc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C13H11FN2O4/c1-8-2-3-15(12(8)13(17)18)7-9-4-10(14)6-11(5-9)16(19)20/h2-6H,7H2,1H3,(H,17,18)
InChIKeyZKZFZRHNEIOEPB-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.59
Rot. Bonds4

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

1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 102604598) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID102604598
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(Cc2cc(F)cc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C13H11FN2O4/c1-8-2-3-15(12(8)13(17)18)7-9-4-10(14)6-11(5-9)16(19)20/h2-6H,7H2,1H3,(H,17,18)
InChIKeyZKZFZRHNEIOEPB-UHFFFAOYSA-N
XLogP2.59
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.59
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'}

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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
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-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 835173
1-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxylic acid
CID 18627068
1-ethyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 68409130
3-(3-Fluorophenyl)-1-sulfamoyl-pyrrole-2-carboxylic acid
CID 148956638

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid (CID 102604598) is 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid is Cc1ccn(Cc2cc(F)cc([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is ZKZFZRHNEIOEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c1-8-2-3-15(12(8)13(17)18)7-9-4-10(14)6-11(5-9)16(19)20/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid?
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 278.24 g/mol, XLogP of 2.59, 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]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 102604598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).