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5153-73-1 molecular structure
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4-[(E)-2-nitroethenyl]benzonitrile

ChemBase ID: 180465
Molecular Formular: C9H6N2O2
Molecular Mass: 174.15614
Monoisotopic Mass: 174.04292744
SMILES and InChIs

SMILES:
C(#N)c1ccc(cc1)/C=C/[N+](=O)[O-]
Canonical SMILES:
N#Cc1ccc(cc1)/C=C/[N+](=O)[O-]
InChI:
InChI=1S/C9H6N2O2/c10-7-9-3-1-8(2-4-9)5-6-11(12)13/h1-6H/b6-5+
InChIKey:
CVWPMONBGNBYCJ-AATRIKPKSA-N

Cite this record

CBID:180465 http://www.chembase.cn/molecule-180465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(E)-2-nitroethenyl]benzonitrile
IUPAC Traditional name
4-[(E)-2-nitroethenyl]benzonitrile
Synonyms
trans-4-(2-Nitroethenyl)benzonitrile
CAS Number
5153-73-1
PubChem SID
164236375
PubChem CID
819894

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819894 external link
Chemik CHB28101 external link Add to cart
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 819894 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9834442  LogD (pH = 7.4) 1.9834442 
Log P 1.9834442  Molar Refractivity 47.7699 cm3
Polarizability 17.581673 Å3 Polar Surface Area 69.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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