1-(4-aminoquinolin-2-yl)but-3-yn-1-one

C13H10N2O — CID 116603510

IUPAC1-(4-aminoquinolin-2-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(N)c2ccccc2n1
InChIInChI=1S/C13H10N2O/c1-2-5-13(16)12-8-10(14)9-6-3-4-7-11(9)15-12/h1,3-4,6-8H,5H2,(H2,14,15)
InChIKeyCJJVRWSSWYSOQU-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.02
Rot. Bonds2

About 1-(4-aminoquinolin-2-yl)but-3-yn-1-one

1-(4-aminoquinolin-2-yl)but-3-yn-1-one (PubChem CID 116603510) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 1-(4-aminoquinolin-2-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(4-aminoquinolin-2-yl)but-3-yn-1-one
PubChem CID116603510
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name1-(4-aminoquinolin-2-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(N)c2ccccc2n1
InChIInChI=1S/C13H10N2O/c1-2-5-13(16)12-8-10(14)9-6-3-4-7-11(9)15-12/h1,3-4,6-8H,5H2,(H2,14,15)
InChIKeyCJJVRWSSWYSOQU-UHFFFAOYSA-N
XLogP2.02
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-aminoquinolin-2-yl)but-3-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoquinolin-2-yl)but-3-yn-1-one?
The IUPAC name of 1-(4-aminoquinolin-2-yl)but-3-yn-1-one (CID 116603510) is 1-(4-aminoquinolin-2-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(4-aminoquinolin-2-yl)but-3-yn-1-one?
The canonical SMILES for 1-(4-aminoquinolin-2-yl)but-3-yn-1-one is C#CCC(=O)c1cc(N)c2ccccc2n1.
What is the InChIKey of 1-(4-aminoquinolin-2-yl)but-3-yn-1-one?
The InChIKey is CJJVRWSSWYSOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c1-2-5-13(16)12-8-10(14)9-6-3-4-7-11(9)15-12/h1,3-4,6-8H,5H2,(H2,14,15).
What are the key properties of 1-(4-aminoquinolin-2-yl)but-3-yn-1-one?
1-(4-aminoquinolin-2-yl)but-3-yn-1-one has a molecular weight of 210.24 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoquinolin-2-yl)but-3-yn-1-one is sourced from PubChem (CID 116603510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).