(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine

C16H14N2O4 — CID 88567577

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine
SMILESC/C(=N\OCc1ccc(N=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O4/c1-11(13-4-7-15-16(8-13)21-10-20-15)18-22-9-12-2-5-14(17-19)6-3-12/h2-8H,9-10H2,1H3/b18-11+
InChIKeyMETNFXBWDMFGSM-WOJGMQOQSA-N
MW298.30 g/mol
LogP3.75
Rot. Bonds5

About (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine

(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine (PubChem CID 88567577) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine
PubChem CID88567577
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine
SMILESC/C(=N\OCc1ccc(N=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O4/c1-11(13-4-7-15-16(8-13)21-10-20-15)18-22-9-12-2-5-14(17-19)6-3-12/h2-8H,9-10H2,1H3/b18-11+
InChIKeyMETNFXBWDMFGSM-WOJGMQOQSA-N
XLogP3.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 172972387
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261308
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-tert-butylthiourea
CID 9426051
2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
CID 60605299
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8546740
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 60606007
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea
CID 9188051
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine (CID 88567577) is (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine is C/C(=N\OCc1ccc(N=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine?
The InChIKey is METNFXBWDMFGSM-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-11(13-4-7-15-16(8-13)21-10-20-15)18-22-9-12-2-5-14(17-19)6-3-12/h2-8H,9-10H2,1H3/b18-11+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine?
(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine has a molecular weight of 298.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine is sourced from PubChem (CID 88567577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).