2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione

C16H17NO2 — CID 70982125

IUPAC2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione
SMILESCC1(C)C=CC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H17NO2/c1-16(2)9-7-11(8-10-16)17-14(18)12-5-3-4-6-13(12)15(17)19/h3-7,9,11H,8,10H2,1-2H3
InChIKeyWWAOTSUPQIQWRT-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.03
Rot. Bonds1

About 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione

2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione (PubChem CID 70982125) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione
PubChem CID70982125
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione
SMILESCC1(C)C=CC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H17NO2/c1-16(2)9-7-11(8-10-16)17-14(18)12-5-3-4-6-13(12)15(17)19/h3-7,9,11H,8,10H2,1-2H3
InChIKeyWWAOTSUPQIQWRT-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione (CID 70982125) is 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione is CC1(C)C=CC(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione?
The InChIKey is WWAOTSUPQIQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2)9-7-11(8-10-16)17-14(18)12-5-3-4-6-13(12)15(17)19/h3-7,9,11H,8,10H2,1-2H3.
What are the key properties of 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione?
2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione has a molecular weight of 255.32 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 70982125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).