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

C11H7AsN4O3 — CID 168610750

IUPAC[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc([As](=O)(O)O)cc1
InChIInChI=1S/C11H7AsN4O3/c13-5-8(6-14)11(7-15)16-10-3-1-9(2-4-10)12(17,18)19/h1-4,16H,(H2,17,18,19)
InChIKeyLQPIYBOPVSBTBL-UHFFFAOYSA-N
MW318.12 g/mol
LogP-0.52
Rot. Bonds3

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

[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid (PubChem CID 168610750) has the molecular formula C11H7AsN4O3 and a molecular weight of 318.12 g/mol. Its IUPAC name is [4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid.

Molecular Properties

Compound Name[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid
PubChem CID168610750
Molecular FormulaC11H7AsN4O3
Molecular Weight318.12 g/mol
Exact Mass317.97
IUPAC Name[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc([As](=O)(O)O)cc1
InChIInChI=1S/C11H7AsN4O3/c13-5-8(6-14)11(7-15)16-10-3-1-9(2-4-10)12(17,18)19/h1-4,16H,(H2,17,18,19)
InChIKeyLQPIYBOPVSBTBL-UHFFFAOYSA-N
XLogP-0.52
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
N-cyclopentyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168609092
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608169
2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607446
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607076
N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168607187
2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile
CID 168608194
[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid
CID 168607521

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid?
The IUPAC name of [4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid (CID 168610750) is [4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid.
What is the SMILES notation for [4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid?
The canonical SMILES for [4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid is N#CC(C#N)=C(C#N)Nc1ccc([As](=O)(O)O)cc1.
What is the InChIKey of [4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid?
The InChIKey is LQPIYBOPVSBTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7AsN4O3/c13-5-8(6-14)11(7-15)16-10-3-1-9(2-4-10)12(17,18)19/h1-4,16H,(H2,17,18,19).
What are the key properties of [4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid?
[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid has a molecular weight of 318.12 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid is sourced from PubChem (CID 168610750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).