(2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one

C11H17NO — CID 101222236

IUPAC(2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
SMILESCC(C)=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C11H17NO/c1-10(2)6-5-7-11(13)12-8-3-4-9-12/h5-7H,3-4,8-9H2,1-2H3/b7-5+
InChIKeyMMIUYMZUXDWAJF-FNORWQNLSA-N
MW179.26 g/mol
LogP2.13
Rot. Bonds2

About (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one

(2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one (PubChem CID 101222236) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
PubChem CID101222236
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
SMILESCC(C)=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C11H17NO/c1-10(2)6-5-7-11(13)12-8-3-4-9-12/h5-7H,3-4,8-9H2,1-2H3/b7-5+
InChIKeyMMIUYMZUXDWAJF-FNORWQNLSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-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 (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The IUPAC name of (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one (CID 101222236) is (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The canonical SMILES for (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one is CC(C)=C/C=C/C(=O)N1CCCC1.
What is the InChIKey of (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The InChIKey is MMIUYMZUXDWAJF-FNORWQNLSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(2)6-5-7-11(13)12-8-3-4-9-12/h5-7H,3-4,8-9H2,1-2H3/b7-5+.
What are the key properties of (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
(2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one has a molecular weight of 179.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one is sourced from PubChem (CID 101222236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).