1-(6-methylisoquinolin-3-yl)ethane-1,2-diol

C12H13NO2 — CID 155522986

IUPAC1-(6-methylisoquinolin-3-yl)ethane-1,2-diol
SMILESCc1ccc2cnc(C(O)CO)cc2c1
InChIInChI=1S/C12H13NO2/c1-8-2-3-9-6-13-11(12(15)7-14)5-10(9)4-8/h2-6,12,14-15H,7H2,1H3
InChIKeyHABDISNTLKFQAT-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.57
Rot. Bonds2

About 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol

1-(6-methylisoquinolin-3-yl)ethane-1,2-diol (PubChem CID 155522986) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(6-methylisoquinolin-3-yl)ethane-1,2-diol
PubChem CID155522986
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-(6-methylisoquinolin-3-yl)ethane-1,2-diol
SMILESCc1ccc2cnc(C(O)CO)cc2c1
InChIInChI=1S/C12H13NO2/c1-8-2-3-9-6-13-11(12(15)7-14)5-10(9)4-8/h2-6,12,14-15H,7H2,1H3
InChIKeyHABDISNTLKFQAT-UHFFFAOYSA-N
XLogP1.57
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol?
The IUPAC name of 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol (CID 155522986) is 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol.
What is the SMILES notation for 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol?
The canonical SMILES for 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol is Cc1ccc2cnc(C(O)CO)cc2c1.
What is the InChIKey of 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol?
The InChIKey is HABDISNTLKFQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8-2-3-9-6-13-11(12(15)7-14)5-10(9)4-8/h2-6,12,14-15H,7H2,1H3.
What are the key properties of 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol?
1-(6-methylisoquinolin-3-yl)ethane-1,2-diol has a molecular weight of 203.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylisoquinolin-3-yl)ethane-1,2-diol is sourced from PubChem (CID 155522986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).