7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one

C10H15NO — CID 67714376

IUPAC7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one
SMILESCC1(C)C=CC(=O)C2CNCC21
InChIInChI=1S/C10H15NO/c1-10(2)4-3-9(12)7-5-11-6-8(7)10/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyWARZCXOZAMJICB-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.99
Rot. Bonds

About 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one

7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one (PubChem CID 67714376) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one
PubChem CID67714376
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one
SMILESCC1(C)C=CC(=O)C2CNCC21
InChIInChI=1S/C10H15NO/c1-10(2)4-3-9(12)7-5-11-6-8(7)10/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyWARZCXOZAMJICB-UHFFFAOYSA-N
XLogP0.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one with MolForge

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Related Compounds

5-[1-(Ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320065
5-(Ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320221
4,4-Dimethyl-5-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
CID 18320229
6-[1-(Ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320254
6-(Ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320278
5-(Ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320301
5-[1-(Ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320344
5-(Aminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320349
4,4-Dimethyl-5-(methylaminomethyl)cyclohex-2-en-1-one
CID 18320388
4,4-Dimethyl-6-(methylaminomethyl)cyclohex-2-en-1-one
CID 18320433
2-Azaspiro[4.5]dec-8-en-7-one
CID 18626465
4,4-Dimethyl-6-methylidene-2-pyrrolidin-3-ylcyclohex-2-en-1-one
CID 53815165

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one?
The IUPAC name of 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one (CID 67714376) is 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one.
What is the SMILES notation for 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one?
The canonical SMILES for 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one is CC1(C)C=CC(=O)C2CNCC21.
What is the InChIKey of 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one?
The InChIKey is WARZCXOZAMJICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-10(2)4-3-9(12)7-5-11-6-8(7)10/h3-4,7-8,11H,5-6H2,1-2H3.
What are the key properties of 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one?
7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one has a molecular weight of 165.24 g/mol, XLogP of 0.99, 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,7a-tetrahydro-1H-isoindol-4-one is sourced from PubChem (CID 67714376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).