1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

C12H8F2N2O4 — CID 62197502

IUPAC1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1Cc1ccc(F)cc1F
InChIInChI=1S/C12H8F2N2O4/c13-8-2-1-7(10(14)3-8)5-15-6-9(16(19)20)4-11(15)12(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyIYJMAXNOQYSLAK-UHFFFAOYSA-N
MW282.20 g/mol
LogP2.42
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 62197502) has the molecular formula C12H8F2N2O4 and a molecular weight of 282.20 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID62197502
Molecular FormulaC12H8F2N2O4
Molecular Weight282.20 g/mol
Exact Mass282.05
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1Cc1ccc(F)cc1F
InChIInChI=1S/C12H8F2N2O4/c13-8-2-1-7(10(14)3-8)5-15-6-9(16(19)20)4-11(15)12(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyIYJMAXNOQYSLAK-UHFFFAOYSA-N
XLogP2.42
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (CID 62197502) is 1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cn1Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is IYJMAXNOQYSLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O4/c13-8-2-1-7(10(14)3-8)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-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 282.20 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 62197502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).