4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one

C10H11NO2 — CID 130015714

IUPAC4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCC(CO)c2ccccc21
InChIInChI=1S/C10H11NO2/c12-6-7-5-11-10(13)9-4-2-1-3-8(7)9/h1-4,7,12H,5-6H2,(H,11,13)
InChIKeyLNJOLFDIACSLIT-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.51
Rot. Bonds1

About 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one

4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 130015714) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID130015714
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCC(CO)c2ccccc21
InChIInChI=1S/C10H11NO2/c12-6-7-5-11-10(13)9-4-2-1-3-8(7)9/h1-4,7,12H,5-6H2,(H,11,13)
InChIKeyLNJOLFDIACSLIT-UHFFFAOYSA-N
XLogP0.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 57781109
4-hydroxy-3,4-dihydroisoquinolin-1(2H)-one
CID 12523026
1,2,3,4-Tetrahydroisoquinoline-4-carboxylic acid
CID 15839319
1-Hydroxy-4-(5-hydroxyhex-1-en-3-yl)isoquinolin-3(4H)-one
CID 56464
1-Oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 53399149
1-Oxo-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid
CID 64224049
7-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-1-one
CID 64225239
1,2,3,4-Tetrahydroisoquinoline-4-carboxylic acid hydrochloride
CID 73554941
1,2,3,4-Tetrahydro-2-methyl-1-oxo-4-isoquinolinecarboxylic acid
CID 86767718
N-[(2S)-2-benzyl-3-hydroxypropyl]benzamide
CID 163051912
2-[10-hydroxy-11-(octylamino)undecyl]-4H-isoquinoline-1,3-dione
CID 471680
3-Oxo-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 131279292

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 130015714) is 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCC(CO)c2ccccc21.
What is the InChIKey of 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is LNJOLFDIACSLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-6-7-5-11-10(13)9-4-2-1-3-8(7)9/h1-4,7,12H,5-6H2,(H,11,13).
What are the key properties of 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one?
4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 177.20 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 130015714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).