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

C16H13NO2 — CID 53393807

IUPAC6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(-c3ccccc3CO)ccc12
InChIInChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19)
InChIKeyUYPQNXCIONEUFC-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.69
Rot. Bonds2

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

6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 53393807) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID53393807
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(-c3ccccc3CO)ccc12
InChIInChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19)
InChIKeyUYPQNXCIONEUFC-UHFFFAOYSA-N
XLogP2.69
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzhydryl-4-(hydroxymethyl)benzamide
CID 2451102
N-benzyl-2-(hydroxymethyl)benzamide
CID 826787
9-bromo-6-(hydroxymethyl)benzo[h]isoquinolin-1(2H)-one
CID 15982236
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2H-isoquinolin-1-one
CID 130408992
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130409082
(E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 135304832
2-[4-[(Pentanoylamino)methyl]phenyl]benzoic acid
CID 144527428
4-[[(3,4-Dimethylbenzoyl)amino]methyl]benzoic acid
CID 17171885
3-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040871
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-methylbenzoic acid
CID 137651853
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-methylbenzoic acid
CID 137651997

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one (CID 53393807) is 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(-c3ccccc3CO)ccc12.
What is the InChIKey of 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is UYPQNXCIONEUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19).
What are the key properties of 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one?
6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 251.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 53393807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).