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

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Related Compounds

9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one
CID 15982236
(1-oxo-2H-isoquinolin-7-yl)boronic acid
CID 89017076
6-(aminomethyl)-2H-isoquinolin-1-one
CID 97289952
6-amino-7-bromo-2H-isoquinolin-1-one
CID 59756577
7-propan-2-yl-2H-isoquinolin-1-one
CID 59592854
1-oxo-2H-isoquinoline-6-carboxylic acid
CID 58252554
CID 176689095
CID 176689095
(1-oxo-2H-isoquinolin-6-yl)boronic acid
CID 77230319
1-oxo-2H-isoquinoline-6-carboxamide
CID 22175306
ethane;6-methyl-2H-isoquinolin-1-one
CID 142940504
2,2-difluoro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 22250275
7-chloro-6-(fluoroamino)-2H-isoquinolin-1-one
CID 138529047

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).