diethyl 2-(6-nitro-3-pyridinyl)propanedioate

C12H14N2O6 — CID 68865700

IUPACdiethyl 2-(6-nitro-3-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C12H14N2O6/c1-3-19-11(15)10(12(16)20-4-2)8-5-6-9(13-7-8)14(17)18/h5-7,10H,3-4H2,1-2H3
InChIKeyKCMPODHIFRBEFI-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.20
Rot. Bonds6

About diethyl 2-(6-nitro-3-pyridinyl)propanedioate

diethyl 2-(6-nitro-3-pyridinyl)propanedioate (PubChem CID 68865700) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is diethyl 2-(6-nitro-3-pyridinyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-nitro-3-pyridinyl)propanedioate
PubChem CID68865700
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namediethyl 2-(6-nitro-3-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C12H14N2O6/c1-3-19-11(15)10(12(16)20-4-2)8-5-6-9(13-7-8)14(17)18/h5-7,10H,3-4H2,1-2H3
InChIKeyKCMPODHIFRBEFI-UHFFFAOYSA-N
XLogP1.20
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-nitro-3-pyridinyl)propanedioate?
The IUPAC name of diethyl 2-(6-nitro-3-pyridinyl)propanedioate (CID 68865700) is diethyl 2-(6-nitro-3-pyridinyl)propanedioate.
What is the SMILES notation for diethyl 2-(6-nitro-3-pyridinyl)propanedioate?
The canonical SMILES for diethyl 2-(6-nitro-3-pyridinyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of diethyl 2-(6-nitro-3-pyridinyl)propanedioate?
The InChIKey is KCMPODHIFRBEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-19-11(15)10(12(16)20-4-2)8-5-6-9(13-7-8)14(17)18/h5-7,10H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(6-nitro-3-pyridinyl)propanedioate?
diethyl 2-(6-nitro-3-pyridinyl)propanedioate has a molecular weight of 282.25 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-nitro-3-pyridinyl)propanedioate is sourced from PubChem (CID 68865700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).