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128798-39-0 molecular structure
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1-isocyano-4-phenylcyclohex-1-ene

ChemBase ID: 798021
Molecular Formular: C13H13N
Molecular Mass: 183.24902
Monoisotopic Mass: 183.10479942
SMILES and InChIs

SMILES:
c1(ccccc1)C1CC=C(CC1)[N+]#[C-]
Canonical SMILES:
[C-]#[N+]C1=CCC(CC1)c1ccccc1
InChI:
InChI=1S/C13H13N/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2
InChIKey:
MELZBCMFFALINW-UHFFFAOYSA-N

Cite this record

CBID:798021 http://www.chembase.cn/molecule-798021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyano-4-phenylcyclohex-1-ene
IUPAC Traditional name
1-isocyano-4-phenylcyclohex-1-ene
Synonyms
(4-Isocyano-cyclohex-3-enyl)-benzene
CAS Number
128798-39-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10255 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10255 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.659714  H Acceptors
H Donor LogD (pH = 5.5) 0.929428 
LogD (pH = 7.4) 0.929428  Log P 0.929428 
Molar Refractivity 68.6628 cm3 Polarizability 22.558075 Å3
Polar Surface Area 4.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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