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

C13H11NO — CID 103453640

IUPAC1-quinolin-2-ylbut-3-en-2-one
SMILESC=CC(=O)Cc1ccc2ccccc2n1
InChIInChI=1S/C13H11NO/c1-2-12(15)9-11-8-7-10-5-3-4-6-13(10)14-11/h2-8H,1,9H2
InChIKeyMWDWMAOKFXWLNJ-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.53
Rot. Bonds3

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

1-quinolin-2-ylbut-3-en-2-one (PubChem CID 103453640) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-quinolin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name1-quinolin-2-ylbut-3-en-2-one
PubChem CID103453640
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name1-quinolin-2-ylbut-3-en-2-one
SMILESC=CC(=O)Cc1ccc2ccccc2n1
InChIInChI=1S/C13H11NO/c1-2-12(15)9-11-8-7-10-5-3-4-6-13(10)14-11/h2-8H,1,9H2
InChIKeyMWDWMAOKFXWLNJ-UHFFFAOYSA-N
XLogP2.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.53
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

4-ethyl-1-quinolin-2-ylhex-3-en-2-one
CID 103458860
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
1,2-di(quinolin-2-yl)ethanone
CID 24973307
1-quinolin-2-ylpentan-2-one
CID 28935199
1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one
CID 112574928
N-(2-aminoethyl)-2-quinolin-2-ylacetamide
CID 110464134
3,3-dimethyl-1-quinolin-2-ylpentan-2-one
CID 55103254
2-(prop-2-enoxymethyl)quinoline
CID 10821856
4-methoxy-1-quinolin-2-ylbutan-2-one
CID 43139081
1-[4-(aminomethyl)phenyl]-2-quinolin-2-ylethanone
CID 116548351
3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one
CID 114032456
4-amino-3-methyl-1-quinolin-2-ylbutan-2-one
CID 116564666

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-2-ylbut-3-en-2-one?
The IUPAC name of 1-quinolin-2-ylbut-3-en-2-one (CID 103453640) is 1-quinolin-2-ylbut-3-en-2-one.
What is the SMILES notation for 1-quinolin-2-ylbut-3-en-2-one?
The canonical SMILES for 1-quinolin-2-ylbut-3-en-2-one is C=CC(=O)Cc1ccc2ccccc2n1.
What is the InChIKey of 1-quinolin-2-ylbut-3-en-2-one?
The InChIKey is MWDWMAOKFXWLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-2-12(15)9-11-8-7-10-5-3-4-6-13(10)14-11/h2-8H,1,9H2.
What are the key properties of 1-quinolin-2-ylbut-3-en-2-one?
1-quinolin-2-ylbut-3-en-2-one has a molecular weight of 197.24 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-2-ylbut-3-en-2-one is sourced from PubChem (CID 103453640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).