3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one

C12H14FN3O3 — CID 71985364

IUPAC3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CCC(N(C)c2cccc(F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14FN3O3/c1-14-7-6-10(12(14)17)15(2)9-5-3-4-8(13)11(9)16(18)19/h3-5,10H,6-7H2,1-2H3
InChIKeyJSHFIMJHZQZORX-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.40
Rot. Bonds3

About 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one

3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one (PubChem CID 71985364) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
PubChem CID71985364
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CCC(N(C)c2cccc(F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14FN3O3/c1-14-7-6-10(12(14)17)15(2)9-5-3-4-8(13)11(9)16(18)19/h3-5,10H,6-7H2,1-2H3
InChIKeyJSHFIMJHZQZORX-UHFFFAOYSA-N
XLogP1.40
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
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-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline
CID 55172215
(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 95632445
3-fluoro-N-methyl-2-nitro-N-phenylaniline
CID 62663622
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80762054
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
1-[1-(3-fluoro-2-nitrophenyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62689473
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 105419880
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one (CID 71985364) is 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one is CN1CCC(N(C)c2cccc(F)c2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one?
The InChIKey is JSHFIMJHZQZORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-14-7-6-10(12(14)17)15(2)9-5-3-4-8(13)11(9)16(18)19/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one?
3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one has a molecular weight of 267.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 71985364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).