diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate

C12H13ClN2O6 — CID 19010910

IUPACdiethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13ClN2O6/c1-3-20-11(16)9(12(17)21-4-2)10-8(13)5-7(6-14-10)15(18)19/h5-6,9H,3-4H2,1-2H3
InChIKeyDYZCFTJRIKYNAT-UHFFFAOYSA-N
MW316.70 g/mol
LogP1.85
Rot. Bonds6

About diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate

diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate (PubChem CID 19010910) has the molecular formula C12H13ClN2O6 and a molecular weight of 316.70 g/mol. Its IUPAC name is diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
PubChem CID19010910
Molecular FormulaC12H13ClN2O6
Molecular Weight316.70 g/mol
Exact Mass316.05
IUPAC Namediethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13ClN2O6/c1-3-20-11(16)9(12(17)21-4-2)10-8(13)5-7(6-14-10)15(18)19/h5-6,9H,3-4H2,1-2H3
InChIKeyDYZCFTJRIKYNAT-UHFFFAOYSA-N
XLogP1.85
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 51.85
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

2-(3-chloro-5-nitro-2-pyridinyl)propane-1,3-diol
CID 156566047
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate
CID 118878120
carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate
CID 159788400
ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate
CID 6420689
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
(3,5-dinitro-2-pyridinyl)-ethoxymethanol
CID 10847791
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate?
The IUPAC name of diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate (CID 19010910) is diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate?
The canonical SMILES for diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ncc([N+](=O)[O-])cc1Cl.
What is the InChIKey of diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate?
The InChIKey is DYZCFTJRIKYNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O6/c1-3-20-11(16)9(12(17)21-4-2)10-8(13)5-7(6-14-10)15(18)19/h5-6,9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate?
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate has a molecular weight of 316.70 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate is sourced from PubChem (CID 19010910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).