1-quinolin-8-ylprop-2-yn-1-one

C12H7NO — CID 105108252

IUPAC1-quinolin-8-ylprop-2-yn-1-one
SMILESC#CC(=O)c1cccc2cccnc12
InChIInChI=1S/C12H7NO/c1-2-11(14)10-7-3-5-9-6-4-8-13-12(9)10/h1,3-8H
InChIKeyBIOROWXKENOHPM-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.05
Rot. Bonds1

About 1-quinolin-8-ylprop-2-yn-1-one

1-quinolin-8-ylprop-2-yn-1-one (PubChem CID 105108252) has the molecular formula C12H7NO and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-quinolin-8-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-quinolin-8-ylprop-2-yn-1-one
PubChem CID105108252
Molecular FormulaC12H7NO
Molecular Weight181.19 g/mol
Exact Mass181.05
IUPAC Name1-quinolin-8-ylprop-2-yn-1-one
SMILESC#CC(=O)c1cccc2cccnc12
InChIInChI=1S/C12H7NO/c1-2-11(14)10-7-3-5-9-6-4-8-13-12(9)10/h1,3-8H
InChIKeyBIOROWXKENOHPM-UHFFFAOYSA-N
XLogP2.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.05
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

palladium;quinoline-8-carboxylic acid
CID 174945118
pyrimidin-2-yl(quinolin-8-yl)methanone
CID 81220703
cyclopentyl(quinolin-8-yl)methanone
CID 81220027
N-pyrimidin-2-ylquinoline-8-carboxamide
CID 175780986
2-(2,3-dichlorophenyl)-1-quinolin-8-ylethanone
CID 107311695
2-methyl-2-pyrrolidin-1-yl-1-quinolin-8-ylpropan-1-one
CID 81220801
2-phenyl-1-quinolin-8-ylethanone
CID 10999362
phenyl quinoline-8-carboxylate
CID 2227226
(3-bromofuran-2-yl)-quinolin-8-ylmethanone
CID 105101694
3,5-dimethyl-1-quinolin-8-ylhexan-1-one
CID 114201644
(2-ethylphenyl)-quinolin-8-ylmethanone
CID 115790630
bis(1,10-phenanthroline);dihydrobromide
CID 70430219

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-8-ylprop-2-yn-1-one?
The IUPAC name of 1-quinolin-8-ylprop-2-yn-1-one (CID 105108252) is 1-quinolin-8-ylprop-2-yn-1-one.
What is the SMILES notation for 1-quinolin-8-ylprop-2-yn-1-one?
The canonical SMILES for 1-quinolin-8-ylprop-2-yn-1-one is C#CC(=O)c1cccc2cccnc12.
What is the InChIKey of 1-quinolin-8-ylprop-2-yn-1-one?
The InChIKey is BIOROWXKENOHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO/c1-2-11(14)10-7-3-5-9-6-4-8-13-12(9)10/h1,3-8H.
What are the key properties of 1-quinolin-8-ylprop-2-yn-1-one?
1-quinolin-8-ylprop-2-yn-1-one has a molecular weight of 181.19 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-8-ylprop-2-yn-1-one is sourced from PubChem (CID 105108252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).