2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one

C12H13NO2 — CID 12648024

IUPAC2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one
SMILESCC(=O)CC1c2ccccc2C(=O)N1C
InChIInChI=1S/C12H13NO2/c1-8(14)7-11-9-5-3-4-6-10(9)12(15)13(11)2/h3-6,11H,7H2,1-2H3
InChIKeyZJNREUNJTAUOBB-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.79
Rot. Bonds2

About 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one

2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one (PubChem CID 12648024) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one
PubChem CID12648024
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one
SMILESCC(=O)CC1c2ccccc2C(=O)N1C
InChIInChI=1S/C12H13NO2/c1-8(14)7-11-9-5-3-4-6-10(9)12(15)13(11)2/h3-6,11H,7H2,1-2H3
InChIKeyZJNREUNJTAUOBB-UHFFFAOYSA-N
XLogP1.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one
CID 142312133
2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one
CID 53275939
3-but-3-enyl-2-methyl-3H-isoindol-1-one
CID 138969079
2-methyl-3-[[(2-oxo-1H-pyridin-3-yl)methylamino]methyl]-3H-isoindol-1-one
CID 167895913
N-[(2-methyl-3-oxo-1H-isoindol-1-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 138057275
2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579599
4-methyl-N-[2-[(2-methyl-3-oxo-1H-isoindol-1-yl)methylamino]-2-oxoethyl]benzamide
CID 154843095
2-methyl-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
CID 121006099
2-[(1R)-3-oxo-2-phenyl-1H-isoindol-1-yl]acetic acid
CID 92980378
(1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one
CID 102197195
2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one
CID 18703634
2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 86767718

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one?
The IUPAC name of 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one (CID 12648024) is 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one is CC(=O)CC1c2ccccc2C(=O)N1C.
What is the InChIKey of 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one?
The InChIKey is ZJNREUNJTAUOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(14)7-11-9-5-3-4-6-10(9)12(15)13(11)2/h3-6,11H,7H2,1-2H3.
What are the key properties of 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one?
2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one has a molecular weight of 203.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one is sourced from PubChem (CID 12648024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).