4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide

C19H14N2O3 — CID 22301037

IUPAC4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide
SMILESN#C/C(=C/c1c(O)ccc2ccccc12)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C19H14N2O3/c20-12-15(13-5-8-16(9-6-13)21(23)24)11-18-17-4-2-1-3-14(17)7-10-19(18)22/h1-11,21-23H/b15-11-
InChIKeyWCCOLEHAWFLXIB-PTNGSMBKSA-N
MW318.33 g/mol
LogP3.01
Rot. Bonds3

About 4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide

4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide (PubChem CID 22301037) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide
PubChem CID22301037
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide
SMILESN#C/C(=C/c1c(O)ccc2ccccc12)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C19H14N2O3/c20-12-15(13-5-8-16(9-6-13)21(23)24)11-18-17-4-2-1-3-14(17)7-10-19(18)22/h1-11,21-23H/b15-11-
InChIKeyWCCOLEHAWFLXIB-PTNGSMBKSA-N
XLogP3.01
TPSA91.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.01
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

4-[(Z)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299045
4-[(E)-1-cyano-2-(4-phenylphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22301035
(E)-3-naphthalen-1-yl-2-phenylprop-2-enenitrile
CID 7372758
1-(2,2-dibromoethenyl)naphthalen-2-ol
CID 25096638
(Z)-2-(4-iodophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 126377624
(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243420
(Z)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243419
4-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 20833597
4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299248
(Z)-3-(2-hydroxyphenyl)-2-phenylprop-2-enenitrile
CID 177424330
2-cyano-N-(4-ethylphenyl)-3-(2-hydroxynaphthalen-1-yl)prop-2-enamide
CID 1274989
1-[(E)-hydroxyiminomethyl]naphthalen-2-ol
CID 135400485

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide (CID 22301037) is 4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide is N#C/C(=C/c1c(O)ccc2ccccc12)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide?
The InChIKey is WCCOLEHAWFLXIB-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H14N2O3/c20-12-15(13-5-8-16(9-6-13)21(23)24)11-18-17-4-2-1-3-14(17)7-10-19(18)22/h1-11,21-23H/b15-11-.
What are the key properties of 4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide?
4-[(E)-1-cyano-2-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide has a molecular weight of 318.33 g/mol, XLogP of 3.01, 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-(2-hydroxynaphthalen-1-yl)ethenyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 22301037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).