ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one

C16H27NO — CID 145358935

IUPACethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one
SMILESCC.CC.Cc1ccc(C(C)C)c2c1CNC2=O
InChIInChI=1S/C12H15NO.2C2H6/c1-7(2)9-5-4-8(3)10-6-13-12(14)11(9)10;2*1-2/h4-5,7H,6H2,1-3H3,(H,13,14);2*1-2H3
InChIKeyJITRIVGWYYMAFI-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.41
Rot. Bonds1

About ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one

ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one (PubChem CID 145358935) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Nameethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one
PubChem CID145358935
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Nameethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one
SMILESCC.CC.Cc1ccc(C(C)C)c2c1CNC2=O
InChIInChI=1S/C12H15NO.2C2H6/c1-7(2)9-5-4-8(3)10-6-13-12(14)11(9)10;2*1-2/h4-5,7H,6H2,1-3H3,(H,13,14);2*1-2H3
InChIKeyJITRIVGWYYMAFI-UHFFFAOYSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Phthalimidine
CID 10199
N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
N-(2-Methylallyl)-phthalimide
CID 231838
2-(3-Methoxypropyl)-3-Oxo-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 20854918
N-Propylphthalimide
CID 79215
Phthalimide, N-(3-methyl-2-butenyl)-
CID 96648
4-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 228085
L 693593
CID 65001
13-Azahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-12-one
CID 9904731
3-Oxo-2-Piperidin-4-Yl-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 24937836
2-Methyl-2,3-dihydro-1H-isoindol-1-one
CID 220657

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one?
The IUPAC name of ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one (CID 145358935) is ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one?
The canonical SMILES for ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one is CC.CC.Cc1ccc(C(C)C)c2c1CNC2=O.
What is the InChIKey of ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one?
The InChIKey is JITRIVGWYYMAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.2C2H6/c1-7(2)9-5-4-8(3)10-6-13-12(14)11(9)10;2*1-2/h4-5,7H,6H2,1-3H3,(H,13,14);2*1-2H3.
What are the key properties of ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one?
ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one has a molecular weight of 249.40 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 145358935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).