1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one

C12H14FNO2 — CID 175701524

IUPAC1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one
SMILESCC1=CCC(F)(C(=O)N2CCCC2=O)C=C1
InChIInChI=1S/C12H14FNO2/c1-9-4-6-12(13,7-5-9)11(16)14-8-2-3-10(14)15/h4-6H,2-3,7-8H2,1H3
InChIKeyCUNUMJSVGYSMTF-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.75
Rot. Bonds1

About 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one

1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one (PubChem CID 175701524) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one
PubChem CID175701524
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one
SMILESCC1=CCC(F)(C(=O)N2CCCC2=O)C=C1
InChIInChI=1S/C12H14FNO2/c1-9-4-6-12(13,7-5-9)11(16)14-8-2-3-10(14)15/h4-6H,2-3,7-8H2,1H3
InChIKeyCUNUMJSVGYSMTF-UHFFFAOYSA-N
XLogP1.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one (CID 175701524) is 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one is CC1=CCC(F)(C(=O)N2CCCC2=O)C=C1.
What is the InChIKey of 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one?
The InChIKey is CUNUMJSVGYSMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-9-4-6-12(13,7-5-9)11(16)14-8-2-3-10(14)15/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one?
1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one has a molecular weight of 223.25 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 175701524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).