bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate

C24H15N3O12 — CID 3094939

IUPACbis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H15N3O12/c28-20(14-4-8-16(9-5-14)25(32)33)12-38-23(30)18-2-1-3-19(27(36)37)22(18)24(31)39-13-21(29)15-6-10-17(11-7-15)26(34)35/h1-11H,12-13H2
InChIKeyGXDGMMYBZUTFOU-UHFFFAOYSA-N
MW537.39 g/mol
LogP3.49
Rot. Bonds11

About bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate

bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate (PubChem CID 3094939) has the molecular formula C24H15N3O12 and a molecular weight of 537.39 g/mol. Its IUPAC name is bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
PubChem CID3094939
Molecular FormulaC24H15N3O12
Molecular Weight537.39 g/mol
Exact Mass537.07
IUPAC Namebis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H15N3O12/c28-20(14-4-8-16(9-5-14)25(32)33)12-38-23(30)18-2-1-3-19(27(36)37)22(18)24(31)39-13-21(29)15-6-10-17(11-7-15)26(34)35/h1-11H,12-13H2
InChIKeyGXDGMMYBZUTFOU-UHFFFAOYSA-N
XLogP3.49
TPSA216.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid
CID 56691746
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33353103
phenacyl 2-(4-nitrophenyl)sulfonylbenzoate
CID 1294907
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate
CID 126183191

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate?
The IUPAC name of bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate (CID 3094939) is bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate?
The canonical SMILES for bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate?
The InChIKey is GXDGMMYBZUTFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O12/c28-20(14-4-8-16(9-5-14)25(32)33)12-38-23(30)18-2-1-3-19(27(36)37)22(18)24(31)39-13-21(29)15-6-10-17(11-7-15)26(34)35/h1-11H,12-13H2.
What are the key properties of bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate?
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate has a molecular weight of 537.39 g/mol, XLogP of 3.49, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate is sourced from PubChem (CID 3094939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).