2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide

C16H14N2O3 — CID 20835281

IUPAC2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
SMILESCOc1ccc(/C=C(\C#N)c2ccccc2[NH+]([O-])O)cc1
InChIInChI=1S/C16H14N2O3/c1-21-14-8-6-12(7-9-14)10-13(11-17)15-4-2-3-5-16(15)18(19)20/h2-10,18-19H,1H3/b13-10+
InChIKeyPFJTZWHCFWTAGB-JLHYYAGUSA-N
MW282.30 g/mol
LogP2.16
Rot. Bonds4

About 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide

2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide (PubChem CID 20835281) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
PubChem CID20835281
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
SMILESCOc1ccc(/C=C(\C#N)c2ccccc2[NH+]([O-])O)cc1
InChIInChI=1S/C16H14N2O3/c1-21-14-8-6-12(7-9-14)10-13(11-17)15-4-2-3-5-16(15)18(19)20/h2-10,18-19H,1H3/b13-10+
InChIKeyPFJTZWHCFWTAGB-JLHYYAGUSA-N
XLogP2.16
TPSA80.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(2-ethyl-3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 102248897
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate
CID 39113423
(Z)-2-(cyclopenten-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 2421211
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
CID 39113486
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
CID 39115210
(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane
CID 139204005
3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile
CID 3941715
(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39346516
(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
CID 1042620

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide (CID 20835281) is 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide is COc1ccc(/C=C(\C#N)c2ccccc2[NH+]([O-])O)cc1.
What is the InChIKey of 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
The InChIKey is PFJTZWHCFWTAGB-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-14-8-6-12(7-9-14)10-13(11-17)15-4-2-3-5-16(15)18(19)20/h2-10,18-19H,1H3/b13-10+.
What are the key properties of 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide has a molecular weight of 282.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 20835281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).