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161718-81-6 molecular structure
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4-(2-methylpropoxy)benzene-1,3-dicarbonitrile

ChemBase ID: 288182
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
N#Cc1ccc(OCC(C)C)c(C#N)c1
Canonical SMILES:
N#Cc1cc(C#N)ccc1OCC(C)C
InChI:
InChI=1S/C12H12N2O/c1-9(2)8-15-12-4-3-10(6-13)5-11(12)7-14/h3-5,9H,8H2,1-2H3
InChIKey:
CTQZRQNRVCZKOE-UHFFFAOYSA-N

Cite this record

CBID:288182 http://www.chembase.cn/molecule-288182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methylpropoxy)benzene-1,3-dicarbonitrile
IUPAC Traditional name
4-(2-methylpropoxy)benzene-1,3-dicarbonitrile
Synonyms
4-Isobutoxyisophthalonitrile
CAS Number
161718-81-6
PubChem SID
180673713
PubChem CID
11117065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD168637 Please log in.
Data Source Data ID
PubChem 11117065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7720702  LogD (pH = 7.4) 2.7720702 
Log P 2.7720702  Molar Refractivity 57.7086 cm3
Polarizability 22.029984 Å3 Polar Surface Area 56.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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