[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate

C17H9IN2O2 — CID 19219363

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C17H9IN2O2/c18-16-4-2-1-3-15(16)17(21)22-14-7-5-12(6-8-14)9-13(10-19)11-20/h1-9H
InChIKeyWXPAAHQCCDTXDS-UHFFFAOYSA-N
MW400.18 g/mol
LogP3.94
Rot. Bonds3

About [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate

[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate (PubChem CID 19219363) has the molecular formula C17H9IN2O2 and a molecular weight of 400.18 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate
PubChem CID19219363
Molecular FormulaC17H9IN2O2
Molecular Weight400.18 g/mol
Exact Mass399.97
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C17H9IN2O2/c18-16-4-2-1-3-15(16)17(21)22-14-7-5-12(6-8-14)9-13(10-19)11-20/h1-9H
InChIKeyWXPAAHQCCDTXDS-UHFFFAOYSA-N
XLogP3.94
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-iodobenzoate
CID 11416063
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
[4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 19211332
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
CID 19690319
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
CID 171129862
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3415609
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate (CID 19219363) is [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate is N#CC(C#N)=Cc1ccc(OC(=O)c2ccccc2I)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate?
The InChIKey is WXPAAHQCCDTXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9IN2O2/c18-16-4-2-1-3-15(16)17(21)22-14-7-5-12(6-8-14)9-13(10-19)11-20/h1-9H.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate?
[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate has a molecular weight of 400.18 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate is sourced from PubChem (CID 19219363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).