[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid

C17H11BN4O3 — CID 168607521

IUPAC[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Oc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C17H11BN4O3/c19-9-12(10-20)17(11-21)22-14-3-7-16(8-4-14)25-15-5-1-13(2-6-15)18(23)24/h1-8,22-24H
InChIKeyVGEBFPLUBLBLOH-UHFFFAOYSA-N
MW330.11 g/mol
LogP1.40
Rot. Bonds5

About [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid

[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid (PubChem CID 168607521) has the molecular formula C17H11BN4O3 and a molecular weight of 330.11 g/mol. Its IUPAC name is [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid
PubChem CID168607521
Molecular FormulaC17H11BN4O3
Molecular Weight330.11 g/mol
Exact Mass330.09
IUPAC Name[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Oc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C17H11BN4O3/c19-9-12(10-20)17(11-21)22-14-3-7-16(8-4-14)25-15-5-1-13(2-6-15)18(23)24/h1-8,22-24H
InChIKeyVGEBFPLUBLBLOH-UHFFFAOYSA-N
XLogP1.40
TPSA133.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606751
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608415
[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid
CID 168610750
2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile
CID 90460130
2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608688
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607453
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608711

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid?
The IUPAC name of [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid (CID 168607521) is [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid?
The canonical SMILES for [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid is N#CC(C#N)=C(C#N)Nc1ccc(Oc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid?
The InChIKey is VGEBFPLUBLBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BN4O3/c19-9-12(10-20)17(11-21)22-14-3-7-16(8-4-14)25-15-5-1-13(2-6-15)18(23)24/h1-8,22-24H.
What are the key properties of [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid?
[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid has a molecular weight of 330.11 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid is sourced from PubChem (CID 168607521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).