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5496-10-6 molecular structure
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1-aminocyclohexane-1-carbonitrile

ChemBase ID: 233784
Molecular Formular: C7H12N2
Molecular Mass: 124.18358
Monoisotopic Mass: 124.10004839
SMILES and InChIs

SMILES:
N#CC1(N)CCCCC1
Canonical SMILES:
N#CC1(N)CCCCC1
InChI:
InChI=1S/C7H12N2/c8-6-7(9)4-2-1-3-5-7/h1-5,9H2
InChIKey:
HUMMCZRNZCKXHL-UHFFFAOYSA-N

Cite this record

CBID:233784 http://www.chembase.cn/molecule-233784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-aminocyclohexane-1-carbonitrile
IUPAC Traditional name
1-aminocyclohexane-1-carbonitrile
Synonyms
1-aminocyclohexanecarbonitrile
CAS Number
5496-10-6
MDL Number
MFCD01937788
PubChem SID
164289694
PubChem CID
79635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.57269424  LogD (pH = 7.4) 0.78958267 
Log P 0.937891  Molar Refractivity 36.0367 cm3
Polarizability 14.26212 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
25 - 27°C expand Show data source
Hydrophobicity(logP)
0.549 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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