3-isoquinolin-7-ylprop-2-yn-1-ol

C12H9NO — CID 78350469

IUPAC3-isoquinolin-7-ylprop-2-yn-1-ol
SMILESOCC#Cc1ccc2ccncc2c1
InChIInChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2
InChIKeyWXHANIFKRWTEBS-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.58
Rot. Bonds

About 3-isoquinolin-7-ylprop-2-yn-1-ol

3-isoquinolin-7-ylprop-2-yn-1-ol (PubChem CID 78350469) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-isoquinolin-7-ylprop-2-yn-1-ol.

Molecular Properties

Compound Name3-isoquinolin-7-ylprop-2-yn-1-ol
PubChem CID78350469
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name3-isoquinolin-7-ylprop-2-yn-1-ol
SMILESOCC#Cc1ccc2ccncc2c1
InChIInChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2
InChIKeyWXHANIFKRWTEBS-UHFFFAOYSA-N
XLogP1.58
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-7-ylprop-2-yn-1-ol?
The IUPAC name of 3-isoquinolin-7-ylprop-2-yn-1-ol (CID 78350469) is 3-isoquinolin-7-ylprop-2-yn-1-ol.
What is the SMILES notation for 3-isoquinolin-7-ylprop-2-yn-1-ol?
The canonical SMILES for 3-isoquinolin-7-ylprop-2-yn-1-ol is OCC#Cc1ccc2ccncc2c1.
What is the InChIKey of 3-isoquinolin-7-ylprop-2-yn-1-ol?
The InChIKey is WXHANIFKRWTEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2.
What are the key properties of 3-isoquinolin-7-ylprop-2-yn-1-ol?
3-isoquinolin-7-ylprop-2-yn-1-ol has a molecular weight of 183.21 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-7-ylprop-2-yn-1-ol is sourced from PubChem (CID 78350469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).