4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide

C15H10Cl2N2O3 — CID 20833597

IUPAC4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
SMILESN#C/C(=C/c1cc(Cl)cc(Cl)c1O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C15H10Cl2N2O3/c16-12-6-10(15(20)14(17)7-12)5-11(8-18)9-1-3-13(4-2-9)19(21)22/h1-7,19-21H/b11-5-
InChIKeyLVHAQBLFZVKUEJ-WZUFQYTHSA-N
MW337.16 g/mol
LogP3.17
Rot. Bonds3

About 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide

4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide (PubChem CID 20833597) has the molecular formula C15H10Cl2N2O3 and a molecular weight of 337.16 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
PubChem CID20833597
Molecular FormulaC15H10Cl2N2O3
Molecular Weight337.16 g/mol
Exact Mass336.01
IUPAC Name4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
SMILESN#C/C(=C/c1cc(Cl)cc(Cl)c1O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C15H10Cl2N2O3/c16-12-6-10(15(20)14(17)7-12)5-11(8-18)9-1-3-13(4-2-9)19(21)22/h1-7,19-21H/b11-5-
InChIKeyLVHAQBLFZVKUEJ-WZUFQYTHSA-N
XLogP3.17
TPSA91.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 53.17
H-Bond Donors ≤ 53
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)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
4-[(Z)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299045
4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299248
4-[(E)-1-cyano-2-(4-phenylphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22301035
(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 126349843
4-[(Z)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzonitrile
CID 967403
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3302131
4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22301037
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374799

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide (CID 20833597) is 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide is N#C/C(=C/c1cc(Cl)cc(Cl)c1O)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
The InChIKey is LVHAQBLFZVKUEJ-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H10Cl2N2O3/c16-12-6-10(15(20)14(17)7-12)5-11(8-18)9-1-3-13(4-2-9)19(21)22/h1-7,19-21H/b11-5-.
What are the key properties of 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide?
4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide has a molecular weight of 337.16 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 20833597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).