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

C12H13ClN2O6 — CID 139679093

IUPACdiethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O6/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
InChIKeyDJWUMYIGNAPOQD-UHFFFAOYSA-N
MW316.70 g/mol
LogP1.85
Rot. Bonds6

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

diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate (PubChem CID 139679093) has the molecular formula C12H13ClN2O6 and a molecular weight of 316.70 g/mol. Its IUPAC name is diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate
PubChem CID139679093
Molecular FormulaC12H13ClN2O6
Molecular Weight316.70 g/mol
Exact Mass316.05
IUPAC Namediethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O6/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
InChIKeyDJWUMYIGNAPOQD-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate
CID 142740113
potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate
CID 87899174
2-chloro-3-nitro-4-propoxypyridine
CID 160997420
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide
CID 114277069
diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
CID 153378550
ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate
CID 176628872
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate
CID 132529914

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate?
The IUPAC name of diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate (CID 139679093) is diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate?
The canonical SMILES for diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate?
The InChIKey is DJWUMYIGNAPOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O6/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.
What are the key properties of diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate?
diethyl 2-(2-chloro-3-nitro-4-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-(2-chloro-3-nitro-4-pyridinyl)propanedioate is sourced from PubChem (CID 139679093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).