7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one

C10H17NO — CID 67714223

IUPAC7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one
SMILESCC1(C)CCC(=O)C2CNCC21
InChIInChI=1S/C10H17NO/c1-10(2)4-3-9(12)7-5-11-6-8(7)10/h7-8,11H,3-6H2,1-2H3
InChIKeyXCHWHCYXRHUWHN-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.21
Rot. Bonds

About 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one

7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one (PubChem CID 67714223) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one
PubChem CID67714223
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one
SMILESCC1(C)CCC(=O)C2CNCC21
InChIInChI=1S/C10H17NO/c1-10(2)4-3-9(12)7-5-11-6-8(7)10/h7-8,11H,3-6H2,1-2H3
InChIKeyXCHWHCYXRHUWHN-UHFFFAOYSA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one?
The IUPAC name of 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one (CID 67714223) is 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one.
What is the SMILES notation for 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one?
The canonical SMILES for 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one is CC1(C)CCC(=O)C2CNCC21.
What is the InChIKey of 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one?
The InChIKey is XCHWHCYXRHUWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-10(2)4-3-9(12)7-5-11-6-8(7)10/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one?
7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one has a molecular weight of 167.25 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one is sourced from PubChem (CID 67714223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).