Basic information
- CAS
40302-35-0- Standard SMILES
CC1(C)CC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)C1- InChIKey
PVETXUPWVJBODN-UHFFFAOYSA-N- Molecular formula
- C17H17NO2
- Average molar mass
- 267.32 g/mol
- Monoisotopic mass
- 267.12592879
Names & identifiers
- Preferred name
- 2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
- IUPAC
- 2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
- English name
- 2-(1H-INDOL-3-YLMETHYLENE)-5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE
- Molecular formula
- C17H17NO2
- Molecular weight
- 267.32
Names & synonyms
40302-35-02-[(1H-indol-3-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione2-((1H-indol-3-yl)methylene)-5,5-dimethylcyclohexane-1,3-dioneMFCD00427871NSC131911DTXSID30299662HMS1611L142-(1H-indol-3-ylmethylene)-5,5-dimethyl-1,3-cyclohexanedioneSTL482202AKOS001643748NSC-131911
Show more names
TOSLAB 8159361,3-Cyclohexanedione, 2-(1H-indol-3-ylmethylene)-5,5-dimethyl-
CS-03232564P-0742-(1H-indol-3-ylmethylene)-5,5-dimethyl-cyclohexane-1,3-dione
Database identifiers
- CAS
40302-35-0- PubChem CID
- 280324
- DTXSID
DTXSID30299662
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 49.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 442
Physicochemical properties
- Melting point
- 162 · 162-163 °C
- Boiling point
- 501.4 · 501.4±50.0 °C(Predicted)
- Density
- 1.225 · 1.225±0.06 g/cm3(Predicted)
- pka
- 15.53 · 15.53±0.30(Predicted)
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
Chemistry & industry
Suppliers4 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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