1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

C12H8ClFN2O4 — CID 61292950

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H8ClFN2O4/c13-10-3-8(14)2-1-7(10)5-15-6-9(16(19)20)4-11(15)12(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyCWJBYBXDIAFZMB-UHFFFAOYSA-N
MW298.66 g/mol
LogP2.94
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 61292950) has the molecular formula C12H8ClFN2O4 and a molecular weight of 298.66 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID61292950
Molecular FormulaC12H8ClFN2O4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H8ClFN2O4/c13-10-3-8(14)2-1-7(10)5-15-6-9(16(19)20)4-11(15)12(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyCWJBYBXDIAFZMB-UHFFFAOYSA-N
XLogP2.94
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 52.94
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-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 107118631
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113388
4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363519
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-[(2-methoxy-5-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 62160472
N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874829
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid
CID 174606003
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 68776014
4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid
CID 61294053

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (CID 61292950) is 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cn1Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is CWJBYBXDIAFZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O4/c13-10-3-8(14)2-1-7(10)5-15-6-9(16(19)20)4-11(15)12(17)18/h1-4,6H,5H2,(H,17,18).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 298.66 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 61292950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).