(E)-4-quinolin-2-ylbut-3-en-2-one

C13H11NO — CID 736420

IUPAC(E)-4-quinolin-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C13H11NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-9H,1H3/b8-6+
InChIKeyZFAXBDTVRSPYNB-SOFGYWHQSA-N
MW197.24 g/mol
LogP2.84
Rot. Bonds2

About (E)-4-quinolin-2-ylbut-3-en-2-one

(E)-4-quinolin-2-ylbut-3-en-2-one (PubChem CID 736420) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is (E)-4-quinolin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-quinolin-2-ylbut-3-en-2-one
PubChem CID736420
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name(E)-4-quinolin-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C13H11NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-9H,1H3/b8-6+
InChIKeyZFAXBDTVRSPYNB-SOFGYWHQSA-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'}

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Related Compounds

Acridine
CID 9215
2-Methylquinoline
CID 7060
2,6-Dimethylquinoline
CID 13414
2-Phenylquinoline
CID 71545
4-Amino-2-methylquinoline
CID 81116
2-Methylquinolin-6-amine
CID 103148
2,4-Dimethylquinoline
CID 14536
9-Methylacridine
CID 11913
1-Ethyl-2-methylquinolinium iodide
CID 69076
Quinolinaldehyde, oxime
CID 135491058
2,7-Dimethylquinoline
CID 7138
(E)-2-Styrylquinoline
CID 5357469

Frequently Asked Questions

What is the IUPAC name of (E)-4-quinolin-2-ylbut-3-en-2-one?
The IUPAC name of (E)-4-quinolin-2-ylbut-3-en-2-one (CID 736420) is (E)-4-quinolin-2-ylbut-3-en-2-one.
What is the SMILES notation for (E)-4-quinolin-2-ylbut-3-en-2-one?
The canonical SMILES for (E)-4-quinolin-2-ylbut-3-en-2-one is CC(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of (E)-4-quinolin-2-ylbut-3-en-2-one?
The InChIKey is ZFAXBDTVRSPYNB-SOFGYWHQSA-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/b8-6+.
What are the key properties of (E)-4-quinolin-2-ylbut-3-en-2-one?
(E)-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 (E)-4-quinolin-2-ylbut-3-en-2-one is sourced from PubChem (CID 736420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).