3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one

C15H15NO — CID 105112623

IUPAC3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C15H15NO/c1-10(2)8-15(17)13-9-11(3)16-14-7-5-4-6-12(13)14/h4-7,9H,1,8H2,2-3H3
InChIKeyALOLYZYCIOKKKP-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.69
Rot. Bonds3

About 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one

3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one (PubChem CID 105112623) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one
PubChem CID105112623
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C15H15NO/c1-10(2)8-15(17)13-9-11(3)16-14-7-5-4-6-12(13)14/h4-7,9H,1,8H2,2-3H3
InChIKeyALOLYZYCIOKKKP-UHFFFAOYSA-N
XLogP3.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.69
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

3-methyl-1-(2-methylquinolin-4-yl)butan-1-one
CID 105077594
2-methoxy-1-(2-methylquinolin-4-yl)ethanone
CID 105115074
2-(4-methylphenyl)-1-(2-methylquinolin-4-yl)ethanone
CID 105078848
1-(2-methylquinolin-4-yl)heptan-1-one
CID 54325185
3-methyl-1-quinolin-5-ylbut-3-en-1-one
CID 105112604
2-ethyl-1-(2-methylquinolin-4-yl)butan-1-one
CID 102319888
N-(2-benzamidoethyl)-2-methylquinoline-4-carboxamide
CID 38202874
N-(cyanomethyl)-2-methylquinoline-4-carboxamide
CID 51890088
1-(2-methylquinolin-4-yl)prop-2-yn-1-one
CID 105108238
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methylquinoline-4-carboxamide
CID 4786592
1-(2-methylquinolin-4-yl)-3-(1,2-thiazol-5-yl)propan-1-one
CID 70383447

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one (CID 105112623) is 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one is C=C(C)CC(=O)c1cc(C)nc2ccccc12.
What is the InChIKey of 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one?
The InChIKey is ALOLYZYCIOKKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c1-10(2)8-15(17)13-9-11(3)16-14-7-5-4-6-12(13)14/h4-7,9H,1,8H2,2-3H3.
What are the key properties of 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one?
3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one has a molecular weight of 225.29 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one is sourced from PubChem (CID 105112623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).