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

C9H11NO — CID 135175587

IUPAC4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one
SMILESC=C/C=C\C1=C(C)CNC1=O
InChIInChI=1S/C9H11NO/c1-3-4-5-8-7(2)6-10-9(8)11/h3-5H,1,6H2,2H3,(H,10,11)/b5-4-
InChIKeyJOPKORUAJHBDMB-PLNGDYQASA-N
MW149.19 g/mol
LogP1.17
Rot. Bonds2

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

4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one (PubChem CID 135175587) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one
PubChem CID135175587
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one
SMILESC=C/C=C\C1=C(C)CNC1=O
InChIInChI=1S/C9H11NO/c1-3-4-5-8-7(2)6-10-9(8)11/h3-5H,1,6H2,2H3,(H,10,11)/b5-4-
InChIKeyJOPKORUAJHBDMB-PLNGDYQASA-N
XLogP1.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.17
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-methyl-1,2-dihydropyrrol-5-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-methyl-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one (CID 135175587) is 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one is C=C/C=C\C1=C(C)CNC1=O.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one?
The InChIKey is JOPKORUAJHBDMB-PLNGDYQASA-N. The full InChI is InChI=1S/C9H11NO/c1-3-4-5-8-7(2)6-10-9(8)11/h3-5H,1,6H2,2H3,(H,10,11)/b5-4-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one?
4-[(1Z)-buta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one has a molecular weight of 149.19 g/mol, XLogP of 1.17, 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-methyl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 135175587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).