3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one

C18H17N3O4 — CID 133296511

IUPAC3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
SMILESCC(=O)c1ccc(NC2CCN(c3ccccc3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4/c1-12(22)13-7-8-15(17(11-13)21(24)25)19-16-9-10-20(18(16)23)14-5-3-2-4-6-14/h2-8,11,16,19H,9-10H2,1H3
InChIKeyGWTJMDUFAHURCN-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.01
Rot. Bonds5

About 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one

3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one (PubChem CID 133296511) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
PubChem CID133296511
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
SMILESCC(=O)c1ccc(NC2CCN(c3ccccc3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4/c1-12(22)13-7-8-15(17(11-13)21(24)25)19-16-9-10-20(18(16)23)14-5-3-2-4-6-14/h2-8,11,16,19H,9-10H2,1H3
InChIKeyGWTJMDUFAHURCN-UHFFFAOYSA-N
XLogP3.01
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
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
4-amino-3-nitro-N-[(3R)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95239356
4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
CID 133439015
3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one
CID 133353914
1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
CID 40677129
1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
CID 133365593
1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone
CID 39911963
3,5-dimethyl-N-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95234364
1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone
CID 32874382
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058
cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
CID 95975448
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one?
The IUPAC name of 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one (CID 133296511) is 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one?
The canonical SMILES for 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one is CC(=O)c1ccc(NC2CCN(c3ccccc3)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one?
The InChIKey is GWTJMDUFAHURCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(22)13-7-8-15(17(11-13)21(24)25)19-16-9-10-20(18(16)23)14-5-3-2-4-6-14/h2-8,11,16,19H,9-10H2,1H3.
What are the key properties of 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one?
3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one has a molecular weight of 339.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 133296511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).