3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one

C17H16FN3O3 — CID 133353914

IUPAC3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(Nc3ccc(F)cc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C17H16FN3O3/c1-11-2-5-13(6-3-11)20-9-8-15(17(20)22)19-14-7-4-12(18)10-16(14)21(23)24/h2-7,10,15,19H,8-9H2,1H3
InChIKeyCTBQCLORMOSZCO-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.26
Rot. Bonds4

About 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one

3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 133353914) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID133353914
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(Nc3ccc(F)cc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C17H16FN3O3/c1-11-2-5-13(6-3-11)20-9-8-15(17(20)22)19-14-7-4-12(18)10-16(14)21(23)24/h2-7,10,15,19H,8-9H2,1H3
InChIKeyCTBQCLORMOSZCO-UHFFFAOYSA-N
XLogP3.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.26
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

3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
CID 133296511
3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
CID 133354008
4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
CID 133439015
4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]pyridazin-3-one
CID 133353923
3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
CID 133341123
1-(4-chlorophenyl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]pyrrolidin-2-one
CID 133340094
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
(3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one
CID 97055536
1-N-(4-fluoro-2-nitrophenyl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79725762
3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 138567307

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one (CID 133353914) is 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CCC(Nc3ccc(F)cc3[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is CTBQCLORMOSZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-11-2-5-13(6-3-11)20-9-8-15(17(20)22)19-14-7-4-12(18)10-16(14)21(23)24/h2-7,10,15,19H,8-9H2,1H3.
What are the key properties of 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one?
3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 329.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 133353914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).