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

C12H14ClNO4 — CID 141446952

IUPACdiethyl 2-(2-chloro-3-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccnc1Cl
InChIInChI=1S/C12H14ClNO4/c1-3-17-11(15)9(12(16)18-4-2)8-6-5-7-14-10(8)13/h5-7,9H,3-4H2,1-2H3
InChIKeyZBQOWLJYCUGSIK-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.94
Rot. Bonds5

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

diethyl 2-(2-chloro-3-pyridinyl)propanedioate (PubChem CID 141446952) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is diethyl 2-(2-chloro-3-pyridinyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chloro-3-pyridinyl)propanedioate
PubChem CID141446952
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namediethyl 2-(2-chloro-3-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccnc1Cl
InChIInChI=1S/C12H14ClNO4/c1-3-17-11(15)9(12(16)18-4-2)8-6-5-7-14-10(8)13/h5-7,9H,3-4H2,1-2H3
InChIKeyZBQOWLJYCUGSIK-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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Related Compounds

ethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)propanoate
CID 171218538
diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate
CID 139679093
diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
CID 153378550
ethyl 2-chloro-2-(2-methyl-3-pyridinyl)acetate
CID 142676522
2-chloro-3-(diethoxymethyl)pyridine
CID 139621057
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
3-amino-3-(2-chloro-3-pyridinyl)propanoic acid
CID 53417344
methyl 2-amino-2-(2-chloro-3-pyridinyl)acetate
CID 130059341
(1R)-1-(2-chloro-3-pyridinyl)butan-1-amine
CID 55277738
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
2-amino-2-(2-chloro-3-pyridinyl)acetic acid
CID 55270966

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chloro-3-pyridinyl)propanedioate?
The IUPAC name of diethyl 2-(2-chloro-3-pyridinyl)propanedioate (CID 141446952) is diethyl 2-(2-chloro-3-pyridinyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-chloro-3-pyridinyl)propanedioate?
The canonical SMILES for diethyl 2-(2-chloro-3-pyridinyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cccnc1Cl.
What is the InChIKey of diethyl 2-(2-chloro-3-pyridinyl)propanedioate?
The InChIKey is ZBQOWLJYCUGSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-17-11(15)9(12(16)18-4-2)8-6-5-7-14-10(8)13/h5-7,9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-chloro-3-pyridinyl)propanedioate?
diethyl 2-(2-chloro-3-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-(2-chloro-3-pyridinyl)propanedioate is sourced from PubChem (CID 141446952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).