ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate

C17H16N2O5 — CID 71833883

IUPACethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(CON=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-2-23-17(20)15-8-6-13(7-9-15)12-24-18-11-14-4-3-5-16(10-14)19(21)22/h3-11H,2,12H2,1H3
InChIKeyPUSRHTGOYMLCRB-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.32
Rot. Bonds7

About ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate

ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate (PubChem CID 71833883) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
PubChem CID71833883
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Nameethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(CON=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-2-23-17(20)15-8-6-13(7-9-15)12-24-18-11-14-4-3-5-16(10-14)19(21)22/h3-11H,2,12H2,1H3
InChIKeyPUSRHTGOYMLCRB-UHFFFAOYSA-N
XLogP3.32
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[(Z)-(3-nitrophenyl)methylideneamino]oxymethyl]phenyl]ethanone
CID 9172281
(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
CID 16545564
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927284
2-[(3-nitrophenyl)methylideneamino]oxy-N-phenyl-N-propan-2-ylacetamide
CID 2415241
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate
CID 11792048
(E)-N-[3-(3,5-dimethylphenoxy)propoxy]-1-(3-nitrophenyl)methanimine
CID 16960354
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331363

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate?
The IUPAC name of ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate (CID 71833883) is ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate is CCOC(=O)c1ccc(CON=Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate?
The InChIKey is PUSRHTGOYMLCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-2-23-17(20)15-8-6-13(7-9-15)12-24-18-11-14-4-3-5-16(10-14)19(21)22/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate?
ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate has a molecular weight of 328.32 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 71833883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).