(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate

C17H16N2O8 — CID 8666474

IUPAC(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H16N2O8/c1-3-26-16-8-12(14(19(23)24)9-15(16)25-2)17(20)27-10-11-6-4-5-7-13(11)18(21)22/h4-9H,3,10H2,1-2H3
InChIKeyZOVYSLQRSLZNRG-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.27
Rot. Bonds8

About (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate

(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 8666474) has the molecular formula C17H16N2O8 and a molecular weight of 376.32 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID8666474
Molecular FormulaC17H16N2O8
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Name(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H16N2O8/c1-3-26-16-8-12(14(19(23)24)9-15(16)25-2)17(20)27-10-11-6-4-5-7-13(11)18(21)22/h4-9H,3,10H2,1-2H3
InChIKeyZOVYSLQRSLZNRG-UHFFFAOYSA-N
XLogP3.27
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125273
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 9044040
(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40765016

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 8666474) is (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is ZOVYSLQRSLZNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8/c1-3-26-16-8-12(14(19(23)24)9-15(16)25-2)17(20)27-10-11-6-4-5-7-13(11)18(21)22/h4-9H,3,10H2,1-2H3.
What are the key properties of (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 376.32 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 8666474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).