diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate

C14H14N2O6 — CID 10733417

IUPACdiethyl 5-nitro-2H-isoindole-1,7-dicarboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc2c[nH]c(C(=O)OCC)c12
InChIInChI=1S/C14H14N2O6/c1-3-21-13(17)10-6-9(16(19)20)5-8-7-15-12(11(8)10)14(18)22-4-2/h5-7,15H,3-4H2,1-2H3
InChIKeyYRUZHBKYNUZYGQ-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.43
Rot. Bonds5

About diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate

diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate (PubChem CID 10733417) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-nitro-2H-isoindole-1,7-dicarboxylate
PubChem CID10733417
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Namediethyl 5-nitro-2H-isoindole-1,7-dicarboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc2c[nH]c(C(=O)OCC)c12
InChIInChI=1S/C14H14N2O6/c1-3-21-13(17)10-6-9(16(19)20)5-8-7-15-12(11(8)10)14(18)22-4-2/h5-7,15H,3-4H2,1-2H3
InChIKeyYRUZHBKYNUZYGQ-UHFFFAOYSA-N
XLogP2.43
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
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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ethyl 2-acetamido-5-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate?
The IUPAC name of diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate (CID 10733417) is diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate.
What is the SMILES notation for diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate?
The canonical SMILES for diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate is CCOC(=O)c1cc([N+](=O)[O-])cc2c[nH]c(C(=O)OCC)c12.
What is the InChIKey of diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate?
The InChIKey is YRUZHBKYNUZYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-3-21-13(17)10-6-9(16(19)20)5-8-7-15-12(11(8)10)14(18)22-4-2/h5-7,15H,3-4H2,1-2H3.
What are the key properties of diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate?
diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate has a molecular weight of 306.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate is sourced from PubChem (CID 10733417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).