3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol

C12H8ClNO — CID 169485577

IUPAC3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol
SMILESOCC#Cc1cnc(Cl)c2ccccc12
InChIInChI=1S/C12H8ClNO/c13-12-11-6-2-1-5-10(11)9(8-14-12)4-3-7-15/h1-2,5-6,8,15H,7H2
InChIKeyLZEBMUUQVVTIQC-UHFFFAOYSA-N
MW217.65 g/mol
LogP2.23
Rot. Bonds

About 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol

3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol (PubChem CID 169485577) has the molecular formula C12H8ClNO and a molecular weight of 217.65 g/mol. Its IUPAC name is 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol
PubChem CID169485577
Molecular FormulaC12H8ClNO
Molecular Weight217.65 g/mol
Exact Mass217.03
IUPAC Name3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol
SMILESOCC#Cc1cnc(Cl)c2ccccc12
InChIInChI=1S/C12H8ClNO/c13-12-11-6-2-1-5-10(11)9(8-14-12)4-3-7-15/h1-2,5-6,8,15H,7H2
InChIKeyLZEBMUUQVVTIQC-UHFFFAOYSA-N
XLogP2.23
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol?
The IUPAC name of 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol (CID 169485577) is 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol is OCC#Cc1cnc(Cl)c2ccccc12.
What is the InChIKey of 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol?
The InChIKey is LZEBMUUQVVTIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO/c13-12-11-6-2-1-5-10(11)9(8-14-12)4-3-7-15/h1-2,5-6,8,15H,7H2.
What are the key properties of 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol?
3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol has a molecular weight of 217.65 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroisoquinolin-4-yl)prop-2-yn-1-ol is sourced from PubChem (CID 169485577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).