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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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).