6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one

C11H11NO3 — CID 71215768

IUPAC6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CO)c(CO)cc12
InChIInChI=1S/C11H11NO3/c13-5-8-3-7-1-2-12-11(15)10(7)4-9(8)6-14/h1-4,13-14H,5-6H2,(H,12,15)
InChIKeyUUEIINOHQVPRJF-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.51
Rot. Bonds2

About 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one

6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one (PubChem CID 71215768) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one
PubChem CID71215768
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CO)c(CO)cc12
InChIInChI=1S/C11H11NO3/c13-5-8-3-7-1-2-12-11(15)10(7)4-9(8)6-14/h1-4,13-14H,5-6H2,(H,12,15)
InChIKeyUUEIINOHQVPRJF-UHFFFAOYSA-N
XLogP0.51
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one?
The IUPAC name of 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one (CID 71215768) is 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(CO)c(CO)cc12.
What is the InChIKey of 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one?
The InChIKey is UUEIINOHQVPRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-5-8-3-7-1-2-12-11(15)10(7)4-9(8)6-14/h1-4,13-14H,5-6H2,(H,12,15).
What are the key properties of 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one?
6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one has a molecular weight of 205.21 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 71215768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).