(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate

C12H13NO3 — CID 102256505

IUPAC(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate
SMILESCC(=O)OCC1Cc2ccccc2C(=O)N1
InChIInChI=1S/C12H13NO3/c1-8(14)16-7-10-6-9-4-2-3-5-11(9)12(15)13-10/h2-5,10H,6-7H2,1H3,(H,13,15)
InChIKeyRSUYRIFEWQQHHE-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.90
Rot. Bonds2

About (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate

(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate (PubChem CID 102256505) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate.

Molecular Properties

Compound Name(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate
PubChem CID102256505
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate
SMILESCC(=O)OCC1Cc2ccccc2C(=O)N1
InChIInChI=1S/C12H13NO3/c1-8(14)16-7-10-6-9-4-2-3-5-11(9)12(15)13-10/h2-5,10H,6-7H2,1H3,(H,13,15)
InChIKeyRSUYRIFEWQQHHE-UHFFFAOYSA-N
XLogP0.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 92977970
3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 141023989
[(1R)-2,3-dihydro-1H-inden-1-yl]methyl acetate
CID 129405873
(3S)-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one
CID 15416039
4-amino-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 118856234
N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690475
3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 110690403
11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one
CID 91060740
(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 125167141
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
(3-oxo-1H-isoindol-2-yl)methyl acetate
CID 23274019
2-[2-[5-(acetyloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]acetic acid
CID 15440092

Frequently Asked Questions

What is the IUPAC name of (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate?
The IUPAC name of (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate (CID 102256505) is (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate.
What is the SMILES notation for (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate?
The canonical SMILES for (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate is CC(=O)OCC1Cc2ccccc2C(=O)N1.
What is the InChIKey of (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate?
The InChIKey is RSUYRIFEWQQHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)16-7-10-6-9-4-2-3-5-11(9)12(15)13-10/h2-5,10H,6-7H2,1H3,(H,13,15).
What are the key properties of (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate?
(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate has a molecular weight of 219.24 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate is sourced from PubChem (CID 102256505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).