1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one

C12H15NO — CID 166510836

IUPAC1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1NCc2ccccc21
InChIInChI=1S/C12H15NO/c1-8(2)12(14)11-10-6-4-3-5-9(10)7-13-11/h3-6,8,11,13H,7H2,1-2H3
InChIKeyXCZDALCUPUEVOT-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.06
Rot. Bonds2

About 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one

1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one (PubChem CID 166510836) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
PubChem CID166510836
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1NCc2ccccc21
InChIInChI=1S/C12H15NO/c1-8(2)12(14)11-10-6-4-3-5-9(10)7-13-11/h3-6,8,11,13H,7H2,1-2H3
InChIKeyXCZDALCUPUEVOT-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1H-isoindol-1-yl)-2-phenylethanone
CID 90758928
2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone
CID 115104650
(1R)-1-propan-2-yl-2,3-dihydro-1H-isoindole
CID 158376445
2-methyl-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-1-one
CID 123268404
(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole
CID 139332278
N-prop-2-enyl-2,3-dihydro-1H-isoindole-1-carboxamide
CID 57440520
N-(2,6-difluorophenyl)-2,3-dihydro-1H-isoindole-1-carboxamide
CID 131736757
1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
1-(2,3-dihydro-1H-isoindol-1-yl)-2-phenylpropan-1-ol
CID 65041588
1-(2,3-dihydro-1H-isoindol-1-yl)propan-1-ol
CID 65042192
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide
CID 161134839

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one (CID 166510836) is 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one is CC(C)C(=O)C1NCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one?
The InChIKey is XCZDALCUPUEVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8(2)12(14)11-10-6-4-3-5-9(10)7-13-11/h3-6,8,11,13H,7H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one?
1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 166510836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).