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

C12H14N2O6 — CID 13147345

IUPACdiethyl 2-(3-nitro-2-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-3-19-11(15)9(12(16)20-4-2)10-8(14(17)18)6-5-7-13-10/h5-7,9H,3-4H2,1-2H3
InChIKeyIMGOJADWUZXLFZ-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.20
Rot. Bonds6

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

diethyl 2-(3-nitro-2-pyridinyl)propanedioate (PubChem CID 13147345) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is diethyl 2-(3-nitro-2-pyridinyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-nitro-2-pyridinyl)propanedioate
PubChem CID13147345
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namediethyl 2-(3-nitro-2-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-3-19-11(15)9(12(16)20-4-2)10-8(14(17)18)6-5-7-13-10/h5-7,9H,3-4H2,1-2H3
InChIKeyIMGOJADWUZXLFZ-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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Related Compounds

ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate
CID 139643971
ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
CID 40547203
3-(3-nitro-2-pyridinyl)pentan-2-one
CID 63196316
ethyl 2-[cyclopropyl-(3-nitro-2-pyridinyl)amino]acetate
CID 62006677
diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate
CID 10639679
diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate
CID 159674340
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
(3-nitro-2-pyridinyl) 2-hydroxybutanoate
CID 57203374
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
4-methyl-3-(3-nitro-2-pyridinyl)pentan-2-amine
CID 63197530

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-nitro-2-pyridinyl)propanedioate?
The IUPAC name of diethyl 2-(3-nitro-2-pyridinyl)propanedioate (CID 13147345) is diethyl 2-(3-nitro-2-pyridinyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-nitro-2-pyridinyl)propanedioate?
The canonical SMILES for diethyl 2-(3-nitro-2-pyridinyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ncccc1[N+](=O)[O-].
What is the InChIKey of diethyl 2-(3-nitro-2-pyridinyl)propanedioate?
The InChIKey is IMGOJADWUZXLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-19-11(15)9(12(16)20-4-2)10-8(14(17)18)6-5-7-13-10/h5-7,9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-nitro-2-pyridinyl)propanedioate?
diethyl 2-(3-nitro-2-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-(3-nitro-2-pyridinyl)propanedioate is sourced from PubChem (CID 13147345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).