3-methyl-1-quinolin-2-ylbut-2-en-1-one

C14H13NO — CID 79190810

IUPAC3-methyl-1-quinolin-2-ylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C14H13NO/c1-10(2)9-14(16)13-8-7-11-5-3-4-6-12(11)15-13/h3-9H,1-2H3
InChIKeyPULQZAZMXYQANG-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.38
Rot. Bonds2

About 3-methyl-1-quinolin-2-ylbut-2-en-1-one

3-methyl-1-quinolin-2-ylbut-2-en-1-one (PubChem CID 79190810) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-methyl-1-quinolin-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-quinolin-2-ylbut-2-en-1-one
PubChem CID79190810
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name3-methyl-1-quinolin-2-ylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C14H13NO/c1-10(2)9-14(16)13-8-7-11-5-3-4-6-12(11)15-13/h3-9H,1-2H3
InChIKeyPULQZAZMXYQANG-UHFFFAOYSA-N
XLogP3.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.38
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

(E)-3-phenyl-1-quinolin-2-ylprop-2-en-1-one
CID 23656826
copper;quinoline-2-carboxylic acid
CID 68537473
europium;quinoline-2-carboxylic acid
CID 87730482
chromium(3+);tris(quinoline-2-carboxylate)
CID 86616048
potassium;hydride;quinoline-2-carboxylic acid
CID 174828478
iridium(3+);tris(quinoline-2-carboxylate)
CID 161052613
copper(1+);quinoline-2-carboxylate
CID 159046158
quinoline-2-carboxamide;hydrobromide
CID 141009871
tris(quinoline-2-carboxylate);ruthenium(3+)
CID 15777317
3-methyl-1-quinolin-2-ylbut-3-en-1-one
CID 79177139
[dimethyl(quinoline-2-carbonyloxy)stannyl] quinoline-2-carboxylate
CID 139238801
1-quinolin-2-ylbutan-1-one
CID 14895778

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-quinolin-2-ylbut-2-en-1-one?
The IUPAC name of 3-methyl-1-quinolin-2-ylbut-2-en-1-one (CID 79190810) is 3-methyl-1-quinolin-2-ylbut-2-en-1-one.
What is the SMILES notation for 3-methyl-1-quinolin-2-ylbut-2-en-1-one?
The canonical SMILES for 3-methyl-1-quinolin-2-ylbut-2-en-1-one is CC(C)=CC(=O)c1ccc2ccccc2n1.
What is the InChIKey of 3-methyl-1-quinolin-2-ylbut-2-en-1-one?
The InChIKey is PULQZAZMXYQANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-10(2)9-14(16)13-8-7-11-5-3-4-6-12(11)15-13/h3-9H,1-2H3.
What are the key properties of 3-methyl-1-quinolin-2-ylbut-2-en-1-one?
3-methyl-1-quinolin-2-ylbut-2-en-1-one has a molecular weight of 211.26 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-quinolin-2-ylbut-2-en-1-one is sourced from PubChem (CID 79190810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).