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72152-84-2 molecular structure
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2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile

ChemBase ID: 179217
Molecular Formular: C10H13N
Molecular Mass: 147.21692
Monoisotopic Mass: 147.10479942
SMILES and InChIs

SMILES:
C1(CC=CC(=C1C#N)C)(C)C
Canonical SMILES:
N#CC1=C(C)C=CCC1(C)C
InChI:
InChI=1S/C10H13N/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5H,6H2,1-3H3
InChIKey:
MDBKXUUTSLSJDH-UHFFFAOYSA-N

Cite this record

CBID:179217 http://www.chembase.cn/molecule-179217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile
IUPAC Traditional name
2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile
Synonyms
2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbonitrile
2,6,6-Trimethylcyclohexa-1,3-dien-1-ylcarbonitrile
CAS Number
72152-84-2
PubChem SID
164235127
PubChem CID
3085728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T795965 external link Add to cart
PubChem 3085728 external link
Data Source Data ID Price
TRC
T795965 external link Add to cart Please log in.
Data Source Data ID
PubChem 3085728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4336655  LogD (pH = 7.4) 2.4336655 
Log P 2.4336655  Molar Refractivity 48.1234 cm3
Polarizability 17.800072 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane, expand Show data source
Apperance
Light-Yellowish Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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