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26452-97-1 molecular structure
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2,3-dihydro-1H-indene-1-carbonitrile

ChemBase ID: 272927
Molecular Formular: C10H9N
Molecular Mass: 143.18516
Monoisotopic Mass: 143.07349929
SMILES and InChIs

SMILES:
N#CC1c2c(CC1)cccc2
Canonical SMILES:
N#CC1CCc2c1cccc2
InChI:
InChI=1S/C10H9N/c11-7-9-6-5-8-3-1-2-4-10(8)9/h1-4,9H,5-6H2
InChIKey:
CAFXXESJSIBJBZ-UHFFFAOYSA-N

Cite this record

CBID:272927 http://www.chembase.cn/molecule-272927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1H-indene-1-carbonitrile
IUPAC Traditional name
2,3-dihydro-1H-indene-1-carbonitrile
Synonyms
2,3-dihydro-1H-indene-1-carbonitrile
CAS Number
26452-97-1
MDL Number
MFCD09842529
PubChem SID
164328837
PubChem CID
3015277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3015277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.625886  H Acceptors
H Donor LogD (pH = 5.5) 2.2616248 
LogD (pH = 7.4) 2.2616248  Log P 2.2616248 
Molar Refractivity 44.1584 cm3 Polarizability 16.817635 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.978 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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