3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one

C11H11F2N3O3 — CID 106258508

IUPAC3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H11F2N3O3/c1-15-3-2-8(11(15)17)14-9-5-6(12)4-7(13)10(9)16(18)19/h4-5,8,14H,2-3H2,1H3
InChIKeyCEOJXSSBWULKLS-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.52
Rot. Bonds3

About 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one

3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one (PubChem CID 106258508) has the molecular formula C11H11F2N3O3 and a molecular weight of 271.22 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
PubChem CID106258508
Molecular FormulaC11H11F2N3O3
Molecular Weight271.22 g/mol
Exact Mass271.08
IUPAC Name3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H11F2N3O3/c1-15-3-2-8(11(15)17)14-9-5-6(12)4-7(13)10(9)16(18)19/h4-5,8,14H,2-3H2,1H3
InChIKeyCEOJXSSBWULKLS-UHFFFAOYSA-N
XLogP1.52
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.52
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

4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
CID 106257167
N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
CID 115507795
(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one
CID 99824677
3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258667
(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one
CID 129369948
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 115507852
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 96566432
2-(3,5-difluoro-2-nitroanilino)cyclohexan-1-ol
CID 115507892
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115507980

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one (CID 106258508) is 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one is CN1CCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one?
The InChIKey is CEOJXSSBWULKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O3/c1-15-3-2-8(11(15)17)14-9-5-6(12)4-7(13)10(9)16(18)19/h4-5,8,14H,2-3H2,1H3.
What are the key properties of 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one?
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one has a molecular weight of 271.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106258508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).