diethyl 2-nitrobenzene-1,3-dicarboxylate

C12H13NO6 — CID 51358457

IUPACdiethyl 2-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-3-18-11(14)8-6-5-7-9(10(8)13(16)17)12(15)19-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQFUFLGBSWMYSLF-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.95
Rot. Bonds5

About diethyl 2-nitrobenzene-1,3-dicarboxylate

diethyl 2-nitrobenzene-1,3-dicarboxylate (PubChem CID 51358457) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is diethyl 2-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-nitrobenzene-1,3-dicarboxylate
PubChem CID51358457
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namediethyl 2-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-3-18-11(14)8-6-5-7-9(10(8)13(16)17)12(15)19-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQFUFLGBSWMYSLF-UHFFFAOYSA-N
XLogP1.95
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-nitrobenzene-1,3-dicarboxylate (CID 51358457) is diethyl 2-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-nitrobenzene-1,3-dicarboxylate is CCOC(=O)c1cccc(C(=O)OCC)c1[N+](=O)[O-].
What is the InChIKey of diethyl 2-nitrobenzene-1,3-dicarboxylate?
The InChIKey is QFUFLGBSWMYSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-3-18-11(14)8-6-5-7-9(10(8)13(16)17)12(15)19-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl 2-nitrobenzene-1,3-dicarboxylate?
diethyl 2-nitrobenzene-1,3-dicarboxylate has a molecular weight of 267.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 51358457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).