2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide

C10H7N3O2 — CID 23617874

IUPAC2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide
SMILESN#CC(C#N)=Cc1ccccc1[NH+]([O-])O
InChIInChI=1S/C10H7N3O2/c11-6-8(7-12)5-9-3-1-2-4-10(9)13(14)15/h1-5,13-14H
InChIKeyBNTSQCPVNKXYBU-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.52
Rot. Bonds2

About 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide

2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide (PubChem CID 23617874) has the molecular formula C10H7N3O2 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide
PubChem CID23617874
Molecular FormulaC10H7N3O2
Molecular Weight201.18 g/mol
Exact Mass201.05
IUPAC Name2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide
SMILESN#CC(C#N)=Cc1ccccc1[NH+]([O-])O
InChIInChI=1S/C10H7N3O2/c11-6-8(7-12)5-9-3-1-2-4-10(9)13(14)15/h1-5,13-14H
InChIKeyBNTSQCPVNKXYBU-UHFFFAOYSA-N
XLogP0.52
TPSA95.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxyphenyl)methylidene]propanedinitrile
CID 23409
2-[(2-iodophenyl)methylidene]propanedinitrile
CID 2302403
2-[(2,3-dihydroxyphenyl)methylidene]propanedinitrile
CID 23057144
2-[(2,3-dimethylphenyl)methylidene]propanedinitrile
CID 130159320
2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 20835281
2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile
CID 3458748
2-[[2-[[2-(dimethylamino)phenyl]diazenyl]phenyl]methylidene]propanedinitrile
CID 71342460
2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile
CID 5074532
(2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate
CID 22899732
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
2-[(5-chloro-2-hydroxyphenyl)methylidene]propanedinitrile
CID 21443
2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile
CID 3141927

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide (CID 23617874) is 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide is N#CC(C#N)=Cc1ccccc1[NH+]([O-])O.
What is the InChIKey of 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide?
The InChIKey is BNTSQCPVNKXYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c11-6-8(7-12)5-9-3-1-2-4-10(9)13(14)15/h1-5,13-14H.
What are the key properties of 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide?
2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide has a molecular weight of 201.18 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 23617874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).