3-(hex-5-ynylamino)-2H-isoquinolin-1-one

C15H16N2O — CID 114159174

IUPAC3-(hex-5-ynylamino)-2H-isoquinolin-1-one
SMILESC#CCCCCNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H16N2O/c1-2-3-4-7-10-16-14-11-12-8-5-6-9-13(12)15(18)17-14/h1,5-6,8-9,11H,3-4,7,10H2,(H2,16,17,18)
InChIKeyNDXJBBAUJCLFQH-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.74
Rot. Bonds5

About 3-(hex-5-ynylamino)-2H-isoquinolin-1-one

3-(hex-5-ynylamino)-2H-isoquinolin-1-one (PubChem CID 114159174) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(hex-5-ynylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(hex-5-ynylamino)-2H-isoquinolin-1-one
PubChem CID114159174
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-(hex-5-ynylamino)-2H-isoquinolin-1-one
SMILESC#CCCCCNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H16N2O/c1-2-3-4-7-10-16-14-11-12-8-5-6-9-13(12)15(18)17-14/h1,5-6,8-9,11H,3-4,7,10H2,(H2,16,17,18)
InChIKeyNDXJBBAUJCLFQH-UHFFFAOYSA-N
XLogP2.74
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-ynylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(hex-5-ynylamino)-2H-isoquinolin-1-one (CID 114159174) is 3-(hex-5-ynylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(hex-5-ynylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(hex-5-ynylamino)-2H-isoquinolin-1-one is C#CCCCCNc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(hex-5-ynylamino)-2H-isoquinolin-1-one?
The InChIKey is NDXJBBAUJCLFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-2-3-4-7-10-16-14-11-12-8-5-6-9-13(12)15(18)17-14/h1,5-6,8-9,11H,3-4,7,10H2,(H2,16,17,18).
What are the key properties of 3-(hex-5-ynylamino)-2H-isoquinolin-1-one?
3-(hex-5-ynylamino)-2H-isoquinolin-1-one has a molecular weight of 240.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-ynylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 114159174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).