4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid

C12H12FN3O5 — CID 106257167

IUPAC4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
SMILESCN1CCC(Nc2cc(C(=O)O)c([N+](=O)[O-])cc2F)C1=O
InChIInChI=1S/C12H12FN3O5/c1-15-3-2-8(11(15)17)14-9-4-6(12(18)19)10(16(20)21)5-7(9)13/h4-5,8,14H,2-3H2,1H3,(H,18,19)
InChIKeyWDZPRPNOSDVFJV-UHFFFAOYSA-N
MW297.24 g/mol
LogP1.07
Rot. Bonds4

About 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid

4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid (PubChem CID 106257167) has the molecular formula C12H12FN3O5 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
PubChem CID106257167
Molecular FormulaC12H12FN3O5
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC Name4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
SMILESCN1CCC(Nc2cc(C(=O)O)c([N+](=O)[O-])cc2F)C1=O
InChIInChI=1S/C12H12FN3O5/c1-15-3-2-8(11(15)17)14-9-4-6(12(18)19)10(16(20)21)5-7(9)13/h4-5,8,14H,2-3H2,1H3,(H,18,19)
InChIKeyWDZPRPNOSDVFJV-UHFFFAOYSA-N
XLogP1.07
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
2-amino-4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 106259003
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508
4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid
CID 62087189
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid
CID 80713505
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 96566432
(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one
CID 99824677
4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189975
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
5-fluoro-4-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 71975561
3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid (CID 106257167) is 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid is CN1CCC(Nc2cc(C(=O)O)c([N+](=O)[O-])cc2F)C1=O.
What is the InChIKey of 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid?
The InChIKey is WDZPRPNOSDVFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O5/c1-15-3-2-8(11(15)17)14-9-4-6(12(18)19)10(16(20)21)5-7(9)13/h4-5,8,14H,2-3H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid?
4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid has a molecular weight of 297.24 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 106257167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).