ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one

C14H21NO — CID 164902233

IUPACethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one
SMILESCC.CC(C)c1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C12H15NO.C2H6/c1-8(2)9-4-5-10-7-13(3)12(14)11(10)6-9;1-2/h4-6,8H,7H2,1-3H3;1-2H3
InChIKeyQJFNSLFQOYQEIC-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.42
Rot. Bonds1

About ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one

ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one (PubChem CID 164902233) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Nameethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one
PubChem CID164902233
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Nameethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one
SMILESCC.CC(C)c1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C12H15NO.C2H6/c1-8(2)9-4-5-10-7-13(3)12(14)11(10)6-9;1-2/h4-6,8H,7H2,1-3H3;1-2H3
InChIKeyQJFNSLFQOYQEIC-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one (CID 164902233) is ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one is CC.CC(C)c1ccc2c(c1)C(=O)N(C)C2.
What is the InChIKey of ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one?
The InChIKey is QJFNSLFQOYQEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C2H6/c1-8(2)9-4-5-10-7-13(3)12(14)11(10)6-9;1-2/h4-6,8H,7H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one?
ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 164902233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).