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3-Ethyl-4-iodobenzonitrile

HCID 59316718
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCc1cc(C#N)ccc1I
InChIKey
BTTODLVUYZDUNK-UHFFFAOYSA-N
Molecular formula
C9H8IN
Average molar mass
257.07 g/mol

Names & identifiers

Preferred name
3-Ethyl-4-iodobenzonitrile
IUPAC
3-ethyl-4-iodobenzonitrile

Names & synonyms

3-ethyl-4-iodobenzonitrile1034688-97-5SCHEMBL399126SCHEMBL31721449BTTODLVUYZDUNK-UHFFFAOYSA-NDA-16091

Database identifiers

PubChem CID
59316718

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
23.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
11
Formal charge
0
Complexity
170

Related reactions

6 records
New reaction record
HRID 423306 reaction equation
HRID 423306As productuspto-grants-2012_01
HRID 423307 reaction equation
HRID 423307As reactantuspto-grants-2012_01
HRID 1129715 reaction equation
HRID 1129715As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 1567074 reaction equation
HRID 1567074As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)
HRID 2189741 reaction equation
HRID 2189741As productuspto-grants-2012_12
HRID 2189742 reaction equation
HRID 2189742As reactantuspto-grants-2012_12

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes