3-methyl-1-quinolin-5-ylbut-3-en-1-one

C14H13NO — CID 105112604

IUPAC3-methyl-1-quinolin-5-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cccc2ncccc12
InChIInChI=1S/C14H13NO/c1-10(2)9-14(16)12-5-3-7-13-11(12)6-4-8-15-13/h3-8H,1,9H2,2H3
InChIKeyYUNBHXZKQDNDEM-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.38
Rot. Bonds3

About 3-methyl-1-quinolin-5-ylbut-3-en-1-one

3-methyl-1-quinolin-5-ylbut-3-en-1-one (PubChem CID 105112604) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-methyl-1-quinolin-5-ylbut-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-quinolin-5-ylbut-3-en-1-one
PubChem CID105112604
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name3-methyl-1-quinolin-5-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cccc2ncccc12
InChIInChI=1S/C14H13NO/c1-10(2)9-14(16)12-5-3-7-13-11(12)6-4-8-15-13/h3-8H,1,9H2,2H3
InChIKeyYUNBHXZKQDNDEM-UHFFFAOYSA-N
XLogP3.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-quinolin-5-ylbut-3-yn-1-one
CID 105076404
1-quinolin-5-ylhexan-1-one
CID 115789824
3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one
CID 81220780
2-(2-methylphenyl)-1-quinolin-5-ylethanone
CID 81220706
2-tert-butylsulfanyl-1-quinolin-5-ylethanone
CID 81220116
2-(2-methoxyethoxy)-1-quinolin-5-ylethanone
CID 114032521
3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one
CID 105112623
2-(cyclopentylamino)-1-quinolin-5-ylethanone
CID 116559111
2,2-dimethyl-1-quinolin-5-ylpropan-1-one
CID 81220250
2-(4-aminophenyl)-1-quinolin-5-ylethanone
CID 116549569
2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone
CID 81198020
5-amino-1-quinolin-5-ylhexan-1-one
CID 116610193

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-quinolin-5-ylbut-3-en-1-one?
The IUPAC name of 3-methyl-1-quinolin-5-ylbut-3-en-1-one (CID 105112604) is 3-methyl-1-quinolin-5-ylbut-3-en-1-one.
What is the SMILES notation for 3-methyl-1-quinolin-5-ylbut-3-en-1-one?
The canonical SMILES for 3-methyl-1-quinolin-5-ylbut-3-en-1-one is C=C(C)CC(=O)c1cccc2ncccc12.
What is the InChIKey of 3-methyl-1-quinolin-5-ylbut-3-en-1-one?
The InChIKey is YUNBHXZKQDNDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-10(2)9-14(16)12-5-3-7-13-11(12)6-4-8-15-13/h3-8H,1,9H2,2H3.
What are the key properties of 3-methyl-1-quinolin-5-ylbut-3-en-1-one?
3-methyl-1-quinolin-5-ylbut-3-en-1-one has a molecular weight of 211.26 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-quinolin-5-ylbut-3-en-1-one is sourced from PubChem (CID 105112604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).