2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one

C24H32N2O — CID 159104675

IUPAC2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H15NO.C12H17N/c1-12(2,3)13-8-9-6-4-5-7-10(9)11(13)14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h4-7H,8H2,1-3H3;4-7H,8-9H2,1-3H3
InChIKeyKDSOGKZSXSJNBD-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.24
Rot. Bonds

About 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one

2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one (PubChem CID 159104675) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one
PubChem CID159104675
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H15NO.C12H17N/c1-12(2,3)13-8-9-6-4-5-7-10(9)11(13)14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h4-7H,8H2,1-3H3;4-7H,8-9H2,1-3H3
InChIKeyKDSOGKZSXSJNBD-UHFFFAOYSA-N
XLogP5.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-phenylpropan-2-yl)-3H-isoindol-1-one
CID 11172771
2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
2-(2-methylpentan-2-yl)-3H-isoindol-1-one
CID 142695069
5-amino-2-tert-butyl-3H-isoindol-1-one
CID 130019061
2-tert-butyl-6-fluoro-3H-isoindol-1-one
CID 165464085
2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile
CID 154957532
2-stannyl-3H-isoindol-1-one
CID 151195244
2-tert-butyl-5,6-dihydroxy-3H-isoindol-1-one
CID 118460130
dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate
CID 10590674
2-bromo-3H-isoindol-1-one
CID 86611253
2-amino-3H-isoindol-1-one;prop-1-ene
CID 177026284
4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 10610442

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one?
The IUPAC name of 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one (CID 159104675) is 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one.
What is the SMILES notation for 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one?
The canonical SMILES for 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one is CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one?
The InChIKey is KDSOGKZSXSJNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C12H17N/c1-12(2,3)13-8-9-6-4-5-7-10(9)11(13)14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h4-7H,8H2,1-3H3;4-7H,8-9H2,1-3H3.
What are the key properties of 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one?
2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one has a molecular weight of 364.53 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one is sourced from PubChem (CID 159104675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).