4-quinolin-2-ylbut-3-en-2-one

C13H11NO — CID 736419

IUPAC4-quinolin-2-ylbut-3-en-2-one
SMILESCC(=O)C=Cc1ccc2ccccc2n1
InChIInChI=1S/C13H11NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-9H,1H3
InChIKeyZFAXBDTVRSPYNB-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.84
Rot. Bonds2

About 4-quinolin-2-ylbut-3-en-2-one

4-quinolin-2-ylbut-3-en-2-one (PubChem CID 736419) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-quinolin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name4-quinolin-2-ylbut-3-en-2-one
PubChem CID736419
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-quinolin-2-ylbut-3-en-2-one
SMILESCC(=O)C=Cc1ccc2ccccc2n1
InChIInChI=1S/C13H11NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-9H,1H3
InChIKeyZFAXBDTVRSPYNB-UHFFFAOYSA-N
XLogP2.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-quinolin-2-ylbut-3-en-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-quinolin-2-ylbut-3-en-2-one?
The IUPAC name of 4-quinolin-2-ylbut-3-en-2-one (CID 736419) is 4-quinolin-2-ylbut-3-en-2-one.
What is the SMILES notation for 4-quinolin-2-ylbut-3-en-2-one?
The canonical SMILES for 4-quinolin-2-ylbut-3-en-2-one is CC(=O)C=Cc1ccc2ccccc2n1.
What is the InChIKey of 4-quinolin-2-ylbut-3-en-2-one?
The InChIKey is ZFAXBDTVRSPYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-9H,1H3.
What are the key properties of 4-quinolin-2-ylbut-3-en-2-one?
4-quinolin-2-ylbut-3-en-2-one has a molecular weight of 197.24 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-2-ylbut-3-en-2-one is sourced from PubChem (CID 736419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).