2-amino-1-quinolin-3-ylpent-4-yn-1-one

C14H12N2O — CID 116606523

IUPAC2-amino-1-quinolin-3-ylpent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1cnc2ccccc2c1
InChIInChI=1S/C14H12N2O/c1-2-5-12(15)14(17)11-8-10-6-3-4-7-13(10)16-9-11/h1,3-4,6-9,12H,5,15H2
InChIKeyADTJIZATHCKTGJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.77
Rot. Bonds3

About 2-amino-1-quinolin-3-ylpent-4-yn-1-one

2-amino-1-quinolin-3-ylpent-4-yn-1-one (PubChem CID 116606523) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-amino-1-quinolin-3-ylpent-4-yn-1-one.

Molecular Properties

Compound Name2-amino-1-quinolin-3-ylpent-4-yn-1-one
PubChem CID116606523
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name2-amino-1-quinolin-3-ylpent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1cnc2ccccc2c1
InChIInChI=1S/C14H12N2O/c1-2-5-12(15)14(17)11-8-10-6-3-4-7-13(10)16-9-11/h1,3-4,6-9,12H,5,15H2
InChIKeyADTJIZATHCKTGJ-UHFFFAOYSA-N
XLogP1.77
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

quinoline-3-carboxamide;hydrofluoride
CID 174911514
(1-oxo-1-quinolin-3-ylpropan-2-yl) carbamate
CID 123444610
cyclopentyl(quinolin-3-yl)methanone
CID 54861205
2,3-dihydro-1H-inden-2-yl(quinolin-3-yl)methanone
CID 65406841
quinoline-3-carboxylate
CID 4608508
2-amino-2-(1-methylpyrazol-4-yl)-1-quinolin-3-ylethanone
CID 116604826
(E)-2-quinolin-3-ylbut-2-enamide
CID 174944026
carbonyl dichloride;quinoline-3-carboxylic acid
CID 175289113
cyclopentyl quinoline-3-carboxylate
CID 91372569
prop-2-enyl quinoline-3-carboxylate
CID 54359165
1-quinolin-3-ylprop-2-en-1-one
CID 103453657
3,3-dimethyl-1-quinolin-3-ylbutan-1-one
CID 63892352

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-quinolin-3-ylpent-4-yn-1-one?
The IUPAC name of 2-amino-1-quinolin-3-ylpent-4-yn-1-one (CID 116606523) is 2-amino-1-quinolin-3-ylpent-4-yn-1-one.
What is the SMILES notation for 2-amino-1-quinolin-3-ylpent-4-yn-1-one?
The canonical SMILES for 2-amino-1-quinolin-3-ylpent-4-yn-1-one is C#CCC(N)C(=O)c1cnc2ccccc2c1.
What is the InChIKey of 2-amino-1-quinolin-3-ylpent-4-yn-1-one?
The InChIKey is ADTJIZATHCKTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-2-5-12(15)14(17)11-8-10-6-3-4-7-13(10)16-9-11/h1,3-4,6-9,12H,5,15H2.
What are the key properties of 2-amino-1-quinolin-3-ylpent-4-yn-1-one?
2-amino-1-quinolin-3-ylpent-4-yn-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-quinolin-3-ylpent-4-yn-1-one is sourced from PubChem (CID 116606523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).