methyl 2-(6-hydroxyisoquinolin-5-yl)acetate

C12H11NO3 — CID 137004397

IUPACmethyl 2-(6-hydroxyisoquinolin-5-yl)acetate
SMILESCOC(=O)Cc1c(O)ccc2cnccc12
InChIInChI=1S/C12H11NO3/c1-16-12(15)6-10-9-4-5-13-7-8(9)2-3-11(10)14/h2-5,7,14H,6H2,1H3
InChIKeyQYYNCOHHGHRYEN-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.66
Rot. Bonds2

About methyl 2-(6-hydroxyisoquinolin-5-yl)acetate

methyl 2-(6-hydroxyisoquinolin-5-yl)acetate (PubChem CID 137004397) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 2-(6-hydroxyisoquinolin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-hydroxyisoquinolin-5-yl)acetate
PubChem CID137004397
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 2-(6-hydroxyisoquinolin-5-yl)acetate
SMILESCOC(=O)Cc1c(O)ccc2cnccc12
InChIInChI=1S/C12H11NO3/c1-16-12(15)6-10-9-4-5-13-7-8(9)2-3-11(10)14/h2-5,7,14H,6H2,1H3
InChIKeyQYYNCOHHGHRYEN-UHFFFAOYSA-N
XLogP1.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-hydroxyisoquinolin-5-yl)acetate?
The IUPAC name of methyl 2-(6-hydroxyisoquinolin-5-yl)acetate (CID 137004397) is methyl 2-(6-hydroxyisoquinolin-5-yl)acetate.
What is the SMILES notation for methyl 2-(6-hydroxyisoquinolin-5-yl)acetate?
The canonical SMILES for methyl 2-(6-hydroxyisoquinolin-5-yl)acetate is COC(=O)Cc1c(O)ccc2cnccc12.
What is the InChIKey of methyl 2-(6-hydroxyisoquinolin-5-yl)acetate?
The InChIKey is QYYNCOHHGHRYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12(15)6-10-9-4-5-13-7-8(9)2-3-11(10)14/h2-5,7,14H,6H2,1H3.
What are the key properties of methyl 2-(6-hydroxyisoquinolin-5-yl)acetate?
methyl 2-(6-hydroxyisoquinolin-5-yl)acetate has a molecular weight of 217.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-hydroxyisoquinolin-5-yl)acetate is sourced from PubChem (CID 137004397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).