[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate

C16H12N2O8 — CID 175037095

IUPAC[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)OCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O8/c19-15(9-11-1-3-12(4-2-11)17(21)22)25-10-16(20)26-14-7-5-13(6-8-14)18(23)24/h1-8H,9-10H2
InChIKeyRNTYTLMHZUWIIE-UHFFFAOYSA-N
MW360.28 g/mol
LogP2.19
Rot. Bonds7

About [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate

[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate (PubChem CID 175037095) has the molecular formula C16H12N2O8 and a molecular weight of 360.28 g/mol. Its IUPAC name is [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
PubChem CID175037095
Molecular FormulaC16H12N2O8
Molecular Weight360.28 g/mol
Exact Mass360.06
IUPAC Name[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)OCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O8/c19-15(9-11-1-3-12(4-2-11)17(21)22)25-10-16(20)26-14-7-5-13(6-8-14)18(23)24/h1-8H,9-10H2
InChIKeyRNTYTLMHZUWIIE-UHFFFAOYSA-N
XLogP2.19
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.19
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 23820536
CID 174317395
CID 174317395
2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate
CID 57247570
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate
CID 175076567
(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7900912
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 8851361
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate?
The IUPAC name of [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate (CID 175037095) is [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate.
What is the SMILES notation for [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate?
The canonical SMILES for [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate is O=C(Cc1ccc([N+](=O)[O-])cc1)OCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate?
The InChIKey is RNTYTLMHZUWIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O8/c19-15(9-11-1-3-12(4-2-11)17(21)22)25-10-16(20)26-14-7-5-13(6-8-14)18(23)24/h1-8H,9-10H2.
What are the key properties of [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate?
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate has a molecular weight of 360.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 175037095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).