diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate

C12H15N3O6 — CID 90356712

IUPACdiethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-3-20-11(16)8(12(17)21-4-2)7-5-6-14-10(13)9(7)15(18)19/h5-6,8H,3-4H2,1-2H3,(H2,13,14)
InChIKeyHZUUOYSLDGAJEN-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.78
Rot. Bonds6

About diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate

diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate (PubChem CID 90356712) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate
PubChem CID90356712
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Namediethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-3-20-11(16)8(12(17)21-4-2)7-5-6-14-10(13)9(7)15(18)19/h5-6,8H,3-4H2,1-2H3,(H2,13,14)
InChIKeyHZUUOYSLDGAJEN-UHFFFAOYSA-N
XLogP0.78
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-amino-3-nitro-4-pyridinyl)propanedioate?
The IUPAC name of diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate (CID 90356712) is diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate?
The canonical SMILES for diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccnc(N)c1[N+](=O)[O-].
What is the InChIKey of diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate?
The InChIKey is HZUUOYSLDGAJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-3-20-11(16)8(12(17)21-4-2)7-5-6-14-10(13)9(7)15(18)19/h5-6,8H,3-4H2,1-2H3,(H2,13,14).
What are the key properties of diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate?
diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate has a molecular weight of 297.27 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-amino-3-nitro-4-pyridinyl)propanedioate is sourced from PubChem (CID 90356712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).