[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate

C16H14N2O6 — CID 880965

IUPAC[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate
SMILESCCOc1cc(C=NO)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O6/c1-2-23-15-8-11(10-17-20)6-7-14(15)24-16(19)12-4-3-5-13(9-12)18(21)22/h3-10,20H,2H2,1H3
InChIKeyZMMREZIOCXQVEO-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.02
Rot. Bonds6

About [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate

[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate (PubChem CID 880965) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate
PubChem CID880965
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate
SMILESCCOc1cc(C=NO)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O6/c1-2-23-15-8-11(10-17-20)6-7-14(15)24-16(19)12-4-3-5-13(9-12)18(21)22/h3-10,20H,2H2,1H3
InChIKeyZMMREZIOCXQVEO-UHFFFAOYSA-N
XLogP3.02
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
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[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
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[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate
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[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 126012828
[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 7028801
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate?
The IUPAC name of [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate (CID 880965) is [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate?
The canonical SMILES for [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate is CCOc1cc(C=NO)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate?
The InChIKey is ZMMREZIOCXQVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-2-23-15-8-11(10-17-20)6-7-14(15)24-16(19)12-4-3-5-13(9-12)18(21)22/h3-10,20H,2H2,1H3.
What are the key properties of [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate?
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate has a molecular weight of 330.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate is sourced from PubChem (CID 880965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).