5,5-difluoro-1-methylpyrrol-2-one

C5H5F2NO — CID 11263511

IUPAC5,5-difluoro-1-methylpyrrol-2-one
SMILESCN1C(=O)C=CC1(F)F
InChIInChI=1S/C5H5F2NO/c1-8-4(9)2-3-5(8,6)7/h2-3H,1H3
InChIKeyQNJBYLBXSZUFEB-UHFFFAOYSA-N
MW133.10 g/mol
LogP0.61
Rot. Bonds

About 5,5-difluoro-1-methylpyrrol-2-one

5,5-difluoro-1-methylpyrrol-2-one (PubChem CID 11263511) has the molecular formula C5H5F2NO and a molecular weight of 133.10 g/mol. Its IUPAC name is 5,5-difluoro-1-methylpyrrol-2-one.

Molecular Properties

Compound Name5,5-difluoro-1-methylpyrrol-2-one
PubChem CID11263511
Molecular FormulaC5H5F2NO
Molecular Weight133.10 g/mol
Exact Mass133.03
IUPAC Name5,5-difluoro-1-methylpyrrol-2-one
SMILESCN1C(=O)C=CC1(F)F
InChIInChI=1S/C5H5F2NO/c1-8-4(9)2-3-5(8,6)7/h2-3H,1H3
InChIKeyQNJBYLBXSZUFEB-UHFFFAOYSA-N
XLogP0.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-methylpyrrol-2-one?
The IUPAC name of 5,5-difluoro-1-methylpyrrol-2-one (CID 11263511) is 5,5-difluoro-1-methylpyrrol-2-one.
What is the SMILES notation for 5,5-difluoro-1-methylpyrrol-2-one?
The canonical SMILES for 5,5-difluoro-1-methylpyrrol-2-one is CN1C(=O)C=CC1(F)F.
What is the InChIKey of 5,5-difluoro-1-methylpyrrol-2-one?
The InChIKey is QNJBYLBXSZUFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2NO/c1-8-4(9)2-3-5(8,6)7/h2-3H,1H3.
What are the key properties of 5,5-difluoro-1-methylpyrrol-2-one?
5,5-difluoro-1-methylpyrrol-2-one has a molecular weight of 133.10 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-methylpyrrol-2-one is sourced from PubChem (CID 11263511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).