3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one

C17H15NO2 — CID 44575140

IUPAC3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one
SMILESCc1ccc2c(=O)[nH]c(-c3ccccc3CO)cc2c1
InChIInChI=1S/C17H15NO2/c1-11-6-7-15-13(8-11)9-16(18-17(15)20)14-5-3-2-4-12(14)10-19/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyBKCKGXKVXNMAJW-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.00
Rot. Bonds2

About 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one

3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one (PubChem CID 44575140) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one
PubChem CID44575140
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one
SMILESCc1ccc2c(=O)[nH]c(-c3ccccc3CO)cc2c1
InChIInChI=1S/C17H15NO2/c1-11-6-7-15-13(8-11)9-16(18-17(15)20)14-5-3-2-4-12(14)10-19/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyBKCKGXKVXNMAJW-UHFFFAOYSA-N
XLogP3.00
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-(hydroxymethyl)benzamide
CID 826787
6-[2-(Hydroxymethyl)phenyl]isoquinolin-1(2h)-One
CID 53393807
4-[[(3,4-Dimethylbenzoyl)amino]methyl]benzoic acid
CID 17171885
4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
CID 118725946
4-tert-butyl-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 127116223
3-benzoyl-4-hydroxy-1(2H)-isoquinolinone
CID 136274369
4-Hydroxy-3-phenyl-2H-isoquinolin-1-one
CID 4271052
3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one
CID 44575139
3-[2-(hydroxymethyl)phenyl]-7-methyl-2H-isoquinolin-1-one
CID 44575141
Nsc319014
CID 330421
N-[3-(hydroxymethyl)phenyl]-4-phenylbenzamide
CID 9300498
4-[[(2,4-Dimethylbenzoyl)amino]methyl]benzoic acid
CID 20119868

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one (CID 44575140) is 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one is Cc1ccc2c(=O)[nH]c(-c3ccccc3CO)cc2c1.
What is the InChIKey of 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one?
The InChIKey is BKCKGXKVXNMAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-11-6-7-15-13(8-11)9-16(18-17(15)20)14-5-3-2-4-12(14)10-19/h2-9,19H,10H2,1H3,(H,18,20).
What are the key properties of 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one?
3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one has a molecular weight of 265.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)phenyl]-6-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 44575140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).