1-(2-methylquinolin-4-yl)prop-2-yn-1-one

C13H9NO — CID 105108238

IUPAC1-(2-methylquinolin-4-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C13H9NO/c1-3-13(15)11-8-9(2)14-12-7-5-4-6-10(11)12/h1,4-8H,2H3
InChIKeyMLYQBYPCLHRFSE-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.36
Rot. Bonds1

About 1-(2-methylquinolin-4-yl)prop-2-yn-1-one

1-(2-methylquinolin-4-yl)prop-2-yn-1-one (PubChem CID 105108238) has the molecular formula C13H9NO and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(2-methylquinolin-4-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-methylquinolin-4-yl)prop-2-yn-1-one
PubChem CID105108238
Molecular FormulaC13H9NO
Molecular Weight195.22 g/mol
Exact Mass195.07
IUPAC Name1-(2-methylquinolin-4-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C13H9NO/c1-3-13(15)11-8-9(2)14-12-7-5-4-6-10(11)12/h1,4-8H,2H3
InChIKeyMLYQBYPCLHRFSE-UHFFFAOYSA-N
XLogP2.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-ethyl-1-(2-methylquinolin-4-yl)butan-1-one
CID 102319888
N-(cyanomethyl)-2-methylquinoline-4-carboxamide
CID 51890088
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 8577430
(3,5-difluorophenyl)-(2-methylquinolin-4-yl)methanone
CID 105095171
3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one
CID 105112623
N-(2-chlorophenyl)-2-methylquinoline-4-carboxamide
CID 856039
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
N-(1-cyanoethyl)-2-methylquinoline-4-carboxamide
CID 61119261
N-(2-cyanopropan-2-yl)-2-methylquinoline-4-carboxamide
CID 54904478
2-methyl-N-piperidin-1-ylquinoline-4-carboxamide
CID 9271376

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-4-yl)prop-2-yn-1-one?
The IUPAC name of 1-(2-methylquinolin-4-yl)prop-2-yn-1-one (CID 105108238) is 1-(2-methylquinolin-4-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-methylquinolin-4-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-methylquinolin-4-yl)prop-2-yn-1-one is C#CC(=O)c1cc(C)nc2ccccc12.
What is the InChIKey of 1-(2-methylquinolin-4-yl)prop-2-yn-1-one?
The InChIKey is MLYQBYPCLHRFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO/c1-3-13(15)11-8-9(2)14-12-7-5-4-6-10(11)12/h1,4-8H,2H3.
What are the key properties of 1-(2-methylquinolin-4-yl)prop-2-yn-1-one?
1-(2-methylquinolin-4-yl)prop-2-yn-1-one has a molecular weight of 195.22 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-4-yl)prop-2-yn-1-one is sourced from PubChem (CID 105108238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).