[4-(2,2-dicyanoethenyl)phenyl]boronic acid

C10H7BN2O2 — CID 55255339

IUPAC[4-(2,2-dicyanoethenyl)phenyl]boronic acid
SMILESN#CC(C#N)=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C10H7BN2O2/c12-6-9(7-13)5-8-1-3-10(4-2-8)11(14)15/h1-5,14-15H
InChIKeyHIORQOGDIZGPNJ-UHFFFAOYSA-N
MW197.99 g/mol
LogP-0.20
Rot. Bonds2

About [4-(2,2-dicyanoethenyl)phenyl]boronic acid

[4-(2,2-dicyanoethenyl)phenyl]boronic acid (PubChem CID 55255339) has the molecular formula C10H7BN2O2 and a molecular weight of 197.99 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl]boronic acid
PubChem CID55255339
Molecular FormulaC10H7BN2O2
Molecular Weight197.99 g/mol
Exact Mass198.06
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl]boronic acid
SMILESN#CC(C#N)=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C10H7BN2O2/c12-6-9(7-13)5-8-1-3-10(4-2-8)11(14)15/h1-5,14-15H
InChIKeyHIORQOGDIZGPNJ-UHFFFAOYSA-N
XLogP-0.20
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.99
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
CID 11016087
CID 11016087
2-[[4-[dimethyl(trimethylsilyl)silyl]phenyl]methylidene]propanedinitrile
CID 15156874
2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile
CID 19101028
2-[(3,4-difluorophenyl)methylidene]propanedinitrile
CID 786126
2-[[4-(2-trimethylsilylethynyl)phenyl]methylidene]propanedinitrile
CID 134112108
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid
CID 141350757
2-[[4-(4-indol-1-yl-N-(4-indol-1-ylphenyl)anilino)phenyl]methylidene]propanedinitrile
CID 132598821
2-[[3,5-bis(ethenyl)phenyl]methylidene]propanedinitrile
CID 155672171
(Z)-3-[4-[(Z)-2-cyanoprop-1-enyl]phenyl]-2-methylprop-2-enenitrile
CID 70973413

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl]boronic acid?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl]boronic acid (CID 55255339) is [4-(2,2-dicyanoethenyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl]boronic acid?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl]boronic acid is N#CC(C#N)=Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl]boronic acid?
The InChIKey is HIORQOGDIZGPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BN2O2/c12-6-9(7-13)5-8-1-3-10(4-2-8)11(14)15/h1-5,14-15H.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl]boronic acid?
[4-(2,2-dicyanoethenyl)phenyl]boronic acid has a molecular weight of 197.99 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl]boronic acid is sourced from PubChem (CID 55255339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).