4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one

C13H13FN2O3 — CID 168684660

IUPAC4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c([N+](=O)[O-])ccc(F)c2C)C1
InChIInChI=1S/C13H13FN2O3/c1-3-9-6-12(17)15(7-9)13-8(2)10(14)4-5-11(13)16(18)19/h3-5,9H,1,6-7H2,2H3
InChIKeyHFZNHVZWLMLYGT-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.58
Rot. Bonds3

About 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one

4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one (PubChem CID 168684660) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one
PubChem CID168684660
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c([N+](=O)[O-])ccc(F)c2C)C1
InChIInChI=1S/C13H13FN2O3/c1-3-9-6-12(17)15(7-9)13-8(2)10(14)4-5-11(13)16(18)19/h3-5,9H,1,6-7H2,2H3
InChIKeyHFZNHVZWLMLYGT-UHFFFAOYSA-N
XLogP2.58
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675851
methyl 1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693607
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685676
4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168684764
1-(6-chloro-3-nitro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686131
4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one
CID 168508690
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670418
1-(2,3-difluoro-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671370
4-ethenyl-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one
CID 168685621
4-ethenyl-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168684815
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one (CID 168684660) is 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one is C=CC1CC(=O)N(c2c([N+](=O)[O-])ccc(F)c2C)C1.
What is the InChIKey of 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one?
The InChIKey is HFZNHVZWLMLYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-3-9-6-12(17)15(7-9)13-8(2)10(14)4-5-11(13)16(18)19/h3-5,9H,1,6-7H2,2H3.
What are the key properties of 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one?
4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one has a molecular weight of 264.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168684660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).