3-buta-2,3-dien-2-ylquinoline

C13H11N — CID 142698534

IUPAC3-buta-2,3-dien-2-ylquinoline
SMILESC=C=C(C)c1cnc2ccccc2c1
InChIInChI=1S/C13H11N/c1-3-10(2)12-8-11-6-4-5-7-13(11)14-9-12/h4-9H,1H2,2H3
InChIKeyMHEVZOJXUZRUNY-UHFFFAOYSA-N
MW181.24 g/mol
LogP3.42
Rot. Bonds1

About 3-buta-2,3-dien-2-ylquinoline

3-buta-2,3-dien-2-ylquinoline (PubChem CID 142698534) has the molecular formula C13H11N and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-buta-2,3-dien-2-ylquinoline.

Molecular Properties

Compound Name3-buta-2,3-dien-2-ylquinoline
PubChem CID142698534
Molecular FormulaC13H11N
Molecular Weight181.24 g/mol
Exact Mass181.09
IUPAC Name3-buta-2,3-dien-2-ylquinoline
SMILESC=C=C(C)c1cnc2ccccc2c1
InChIInChI=1S/C13H11N/c1-3-10(2)12-8-11-6-4-5-7-13(11)14-9-12/h4-9H,1H2,2H3
InChIKeyMHEVZOJXUZRUNY-UHFFFAOYSA-N
XLogP3.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-buta-2,3-dien-2-ylquinoline 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-buta-2,3-dien-2-ylquinoline?
The IUPAC name of 3-buta-2,3-dien-2-ylquinoline (CID 142698534) is 3-buta-2,3-dien-2-ylquinoline.
What is the SMILES notation for 3-buta-2,3-dien-2-ylquinoline?
The canonical SMILES for 3-buta-2,3-dien-2-ylquinoline is C=C=C(C)c1cnc2ccccc2c1.
What is the InChIKey of 3-buta-2,3-dien-2-ylquinoline?
The InChIKey is MHEVZOJXUZRUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N/c1-3-10(2)12-8-11-6-4-5-7-13(11)14-9-12/h4-9H,1H2,2H3.
What are the key properties of 3-buta-2,3-dien-2-ylquinoline?
3-buta-2,3-dien-2-ylquinoline has a molecular weight of 181.24 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-2,3-dien-2-ylquinoline is sourced from PubChem (CID 142698534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).