4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide

C17H16N2O4 — CID 22299248

IUPAC4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
SMILESCOc1ccc(OC)c(/C=C(/C#N)c2ccc([NH+]([O-])O)cc2)c1
InChIInChI=1S/C17H16N2O4/c1-22-16-7-8-17(23-2)13(10-16)9-14(11-18)12-3-5-15(6-4-12)19(20)21/h3-10,19-20H,1-2H3/b14-9-
InChIKeyRHWVQPWVKFEFLV-ZROIWOOFSA-N
MW312.33 g/mol
LogP2.17
Rot. Bonds5

About 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide

4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide (PubChem CID 22299248) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
PubChem CID22299248
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
SMILESCOc1ccc(OC)c(/C=C(/C#N)c2ccc([NH+]([O-])O)cc2)c1
InChIInChI=1S/C17H16N2O4/c1-22-16-7-8-17(23-2)13(10-16)9-14(11-18)12-3-5-15(6-4-12)19(20)21/h3-10,19-20H,1-2H3/b14-9-
InChIKeyRHWVQPWVKFEFLV-ZROIWOOFSA-N
XLogP2.17
TPSA89.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374798
4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
CID 7366998
4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2217758
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-3-(5-chloro-2-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248348
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
CID 101431706
4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 20833597

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide (CID 22299248) is 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide is COc1ccc(OC)c(/C=C(/C#N)c2ccc([NH+]([O-])O)cc2)c1.
What is the InChIKey of 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
The InChIKey is RHWVQPWVKFEFLV-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-16-7-8-17(23-2)13(10-16)9-14(11-18)12-3-5-15(6-4-12)19(20)21/h3-10,19-20H,1-2H3/b14-9-.
What are the key properties of 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide has a molecular weight of 312.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 22299248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).