4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one

C10H13NO — CID 146312753

IUPAC4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one
SMILESC=C/C=C\C1=C(C)NC(=O)C1C
InChIInChI=1S/C10H13NO/c1-4-5-6-9-7(2)10(12)11-8(9)3/h4-7H,1H2,2-3H3,(H,11,12)/b6-5-
InChIKeyJXCLSXSJWRXUIF-WAYWQWQTSA-N
MW163.22 g/mol
LogP1.77
Rot. Bonds2

About 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one

4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one (PubChem CID 146312753) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one
PubChem CID146312753
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one
SMILESC=C/C=C\C1=C(C)NC(=O)C1C
InChIInChI=1S/C10H13NO/c1-4-5-6-9-7(2)10(12)11-8(9)3/h4-7H,1H2,2-3H3,(H,11,12)/b6-5-
InChIKeyJXCLSXSJWRXUIF-WAYWQWQTSA-N
XLogP1.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-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 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one (CID 146312753) is 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one is C=C/C=C\C1=C(C)NC(=O)C1C.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one?
The InChIKey is JXCLSXSJWRXUIF-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H13NO/c1-4-5-6-9-7(2)10(12)11-8(9)3/h4-7H,1H2,2-3H3,(H,11,12)/b6-5-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one?
4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one has a molecular weight of 163.22 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one is sourced from PubChem (CID 146312753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).