diethyl 2-(6-chloro-2-pyridinyl)propanedioate

C12H14ClNO4 — CID 121003668

IUPACdiethyl 2-(6-chloro-2-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(Cl)n1
InChIInChI=1S/C12H14ClNO4/c1-3-17-11(15)10(12(16)18-4-2)8-6-5-7-9(13)14-8/h5-7,10H,3-4H2,1-2H3
InChIKeyPDHYHDVDNVCZAD-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.94
Rot. Bonds5

About diethyl 2-(6-chloro-2-pyridinyl)propanedioate

diethyl 2-(6-chloro-2-pyridinyl)propanedioate (PubChem CID 121003668) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is diethyl 2-(6-chloro-2-pyridinyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-chloro-2-pyridinyl)propanedioate
PubChem CID121003668
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namediethyl 2-(6-chloro-2-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(Cl)n1
InChIInChI=1S/C12H14ClNO4/c1-3-17-11(15)10(12(16)18-4-2)8-6-5-7-9(13)14-8/h5-7,10H,3-4H2,1-2H3
InChIKeyPDHYHDVDNVCZAD-UHFFFAOYSA-N
XLogP1.94
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-chloro-2-pyridinyl)propanedioate?
The IUPAC name of diethyl 2-(6-chloro-2-pyridinyl)propanedioate (CID 121003668) is diethyl 2-(6-chloro-2-pyridinyl)propanedioate.
What is the SMILES notation for diethyl 2-(6-chloro-2-pyridinyl)propanedioate?
The canonical SMILES for diethyl 2-(6-chloro-2-pyridinyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cccc(Cl)n1.
What is the InChIKey of diethyl 2-(6-chloro-2-pyridinyl)propanedioate?
The InChIKey is PDHYHDVDNVCZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-17-11(15)10(12(16)18-4-2)8-6-5-7-9(13)14-8/h5-7,10H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(6-chloro-2-pyridinyl)propanedioate?
diethyl 2-(6-chloro-2-pyridinyl)propanedioate has a molecular weight of 271.70 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-chloro-2-pyridinyl)propanedioate is sourced from PubChem (CID 121003668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).