1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one

C12H13FN2O3 — CID 107348522

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C12H13FN2O3/c1-8-5-11(16)14(6-8)7-9-3-2-4-10(12(9)13)15(17)18/h2-4,8H,5-7H2,1H3
InChIKeyVNNRHVDBUNMODP-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.10
Rot. Bonds3

About 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one

1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one (PubChem CID 107348522) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
PubChem CID107348522
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C12H13FN2O3/c1-8-5-11(16)14(6-8)7-9-3-2-4-10(12(9)13)15(17)18/h2-4,8H,5-7H2,1H3
InChIKeyVNNRHVDBUNMODP-UHFFFAOYSA-N
XLogP2.10
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 107349886
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 107348517
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 107348386
3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 107349256
4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
CID 107348418
4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
CID 107351990
5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
CID 107349218
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 107350343
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one (CID 107348522) is 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one is CC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2F)C1.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one?
The InChIKey is VNNRHVDBUNMODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-8-5-11(16)14(6-8)7-9-3-2-4-10(12(9)13)15(17)18/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one?
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one has a molecular weight of 252.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 107348522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).