diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate

C13H15Cl2NO4 — CID 116519757

IUPACdiethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cnc(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H15Cl2NO4/c1-3-19-12(17)9(13(18)20-4-2)5-8-7-16-11(15)6-10(8)14/h6-7,9H,3-5H2,1-2H3
InChIKeyIRLUQTNLMHQNKD-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.67
Rot. Bonds6

About diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate

diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate (PubChem CID 116519757) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
PubChem CID116519757
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Namediethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cnc(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H15Cl2NO4/c1-3-19-12(17)9(13(18)20-4-2)5-8-7-16-11(15)6-10(8)14/h6-7,9H,3-5H2,1-2H3
InChIKeyIRLUQTNLMHQNKD-UHFFFAOYSA-N
XLogP2.67
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.67
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

2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid
CID 116519906
2-amino-3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 130041515
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
CID 102639223
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
CID 58836585
1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate
CID 145019296
diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate
CID 175554752
2-(4-chlorophenyl)-3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 116519749
ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate
CID 133097864
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate (CID 116519757) is diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate is CCOC(=O)C(Cc1cnc(Cl)cc1Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate?
The InChIKey is IRLUQTNLMHQNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-3-19-12(17)9(13(18)20-4-2)5-8-7-16-11(15)6-10(8)14/h6-7,9H,3-5H2,1-2H3.
What are the key properties of diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate?
diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate has a molecular weight of 320.17 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate is sourced from PubChem (CID 116519757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).