1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid

C13H11FN2O4 — CID 10826429

IUPAC1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid
SMILESCc1c([N+](=O)[O-])cc(C(=O)O)n1Cc1ccc(F)cc1
InChIInChI=1S/C13H11FN2O4/c1-8-11(16(19)20)6-12(13(17)18)15(8)7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyJTGCMYATWJUIPN-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.59
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid

1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid (PubChem CID 10826429) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid
PubChem CID10826429
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid
SMILESCc1c([N+](=O)[O-])cc(C(=O)O)n1Cc1ccc(F)cc1
InChIInChI=1S/C13H11FN2O4/c1-8-11(16(19)20)6-12(13(17)18)15(8)7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyJTGCMYATWJUIPN-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

4-[(Benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carboxylic acid
CID 44568500
1,3,5-Trimethyl-4-nitropyrrole-2-carboxylic acid
CID 44349045
5-(4-fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 24277795
1-Propyl-4-nitropyrrole-2-carboxylic acid
CID 15748452
4-[1-[(4-Fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363519
5-[(4-Fluorophenyl)methyl-hydroxyamino]pyridine-2-carboxylic acid
CID 53845400
5-Ethyl-3-[4-(2-fluorophenyl)phenyl]-4-isocyano-1-methylpyrrole-2-carboxylic acid
CID 57974858
5-Ethyl-3-[4-(3-fluorophenyl)phenyl]-4-isocyano-1-methylpyrrole-2-carboxylic acid
CID 57975239
5-Ethyl-3-[4-(4-fluorophenyl)phenyl]-4-isocyano-1-methylpyrrole-2-carboxylic acid
CID 57975424
1h-Pyrrolo[3,2-b]pyridine-2-carboxylic acid,1-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydro-5-oxo-4-phenyl-
CID 69157490
ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 91185752
1-Benzyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 97747023

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid (CID 10826429) is 1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid is Cc1c([N+](=O)[O-])cc(C(=O)O)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid?
The InChIKey is JTGCMYATWJUIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c1-8-11(16(19)20)6-12(13(17)18)15(8)7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid?
1-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-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-[(4-fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 10826429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).