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

C12H13N3O5 — CID 106257127

IUPAC4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
SMILESCN1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H13N3O5/c1-14-5-4-9(11(14)16)13-8-3-2-7(12(17)18)6-10(8)15(19)20/h2-3,6,9,13H,4-5H2,1H3,(H,17,18)
InChIKeyXXBQOSVUJAJHKF-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.94
Rot. Bonds4

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

4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid (PubChem CID 106257127) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
PubChem CID106257127
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
SMILESCN1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H13N3O5/c1-14-5-4-9(11(14)16)13-8-3-2-7(12(17)18)6-10(8)15(19)20/h2-3,6,9,13H,4-5H2,1H3,(H,17,18)
InChIKeyXXBQOSVUJAJHKF-UHFFFAOYSA-N
XLogP0.94
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.94
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

3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 114165050
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
CID 106257167
3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
CID 133296511
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 96566432
4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
CID 133439015
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63997975
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid (CID 106257127) is 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid is CN1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid?
The InChIKey is XXBQOSVUJAJHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-14-5-4-9(11(14)16)13-8-3-2-7(12(17)18)6-10(8)15(19)20/h2-3,6,9,13H,4-5H2,1H3,(H,17,18).
What are the key properties of 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid?
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid has a molecular weight of 279.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 106257127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).