3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one

C10H11F2NO — CID 162583399

IUPAC3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one
SMILESC=C(C)/C=C\C1=C(C)C(F)(F)C(=O)N1
InChIInChI=1S/C10H11F2NO/c1-6(2)4-5-8-7(3)10(11,12)9(14)13-8/h4-5H,1H2,2-3H3,(H,13,14)/b5-4-
InChIKeyWKBKAAALRCAWJE-PLNGDYQASA-N
MW199.20 g/mol
LogP2.16
Rot. Bonds2

About 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one

3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one (PubChem CID 162583399) has the molecular formula C10H11F2NO and a molecular weight of 199.20 g/mol. Its IUPAC name is 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one
PubChem CID162583399
Molecular FormulaC10H11F2NO
Molecular Weight199.20 g/mol
Exact Mass199.08
IUPAC Name3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one
SMILESC=C(C)/C=C\C1=C(C)C(F)(F)C(=O)N1
InChIInChI=1S/C10H11F2NO/c1-6(2)4-5-8-7(3)10(11,12)9(14)13-8/h4-5H,1H2,2-3H3,(H,13,14)/b5-4-
InChIKeyWKBKAAALRCAWJE-PLNGDYQASA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one?
The IUPAC name of 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one (CID 162583399) is 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one.
What is the SMILES notation for 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one?
The canonical SMILES for 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one is C=C(C)/C=C\C1=C(C)C(F)(F)C(=O)N1.
What is the InChIKey of 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one?
The InChIKey is WKBKAAALRCAWJE-PLNGDYQASA-N. The full InChI is InChI=1S/C10H11F2NO/c1-6(2)4-5-8-7(3)10(11,12)9(14)13-8/h4-5H,1H2,2-3H3,(H,13,14)/b5-4-.
What are the key properties of 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one?
3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one has a molecular weight of 199.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyrrol-2-one is sourced from PubChem (CID 162583399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).