2-buta-1,3-dien-2-yl-1-methylpyrrolidine

C9H15N — CID 12913458

IUPAC2-buta-1,3-dien-2-yl-1-methylpyrrolidine
SMILESC=CC(=C)C1CCCN1C
InChIInChI=1S/C9H15N/c1-4-8(2)9-6-5-7-10(9)3/h4,9H,1-2,5-7H2,3H3
InChIKeyIDTVPSZQPVBWHC-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.82
Rot. Bonds2

About 2-buta-1,3-dien-2-yl-1-methylpyrrolidine

2-buta-1,3-dien-2-yl-1-methylpyrrolidine (PubChem CID 12913458) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-1-methylpyrrolidine.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-1-methylpyrrolidine
PubChem CID12913458
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name2-buta-1,3-dien-2-yl-1-methylpyrrolidine
SMILESC=CC(=C)C1CCCN1C
InChIInChI=1S/C9H15N/c1-4-8(2)9-6-5-7-10(9)3/h4,9H,1-2,5-7H2,3H3
InChIKeyIDTVPSZQPVBWHC-UHFFFAOYSA-N
XLogP1.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-buta-1,3-dien-2-yl-1-methylpyrrolidine 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 2-buta-1,3-dien-2-yl-1-methylpyrrolidine?
The IUPAC name of 2-buta-1,3-dien-2-yl-1-methylpyrrolidine (CID 12913458) is 2-buta-1,3-dien-2-yl-1-methylpyrrolidine.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-1-methylpyrrolidine?
The canonical SMILES for 2-buta-1,3-dien-2-yl-1-methylpyrrolidine is C=CC(=C)C1CCCN1C.
What is the InChIKey of 2-buta-1,3-dien-2-yl-1-methylpyrrolidine?
The InChIKey is IDTVPSZQPVBWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-4-8(2)9-6-5-7-10(9)3/h4,9H,1-2,5-7H2,3H3.
What are the key properties of 2-buta-1,3-dien-2-yl-1-methylpyrrolidine?
2-buta-1,3-dien-2-yl-1-methylpyrrolidine has a molecular weight of 137.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-1-methylpyrrolidine is sourced from PubChem (CID 12913458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).