diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate

C13H14ClNO5 — CID 165343935

IUPACdiethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H14ClNO5/c1-3-19-12(17)10(13(18)20-4-2)11(16)8-5-6-9(14)15-7-8/h5-7,10H,3-4H2,1-2H3
InChIKeyHSFKZUVIWUSHAE-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.66
Rot. Bonds6

About diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate

diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate (PubChem CID 165343935) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
PubChem CID165343935
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Namediethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H14ClNO5/c1-3-19-12(17)10(13(18)20-4-2)11(16)8-5-6-9(14)15-7-8/h5-7,10H,3-4H2,1-2H3
InChIKeyHSFKZUVIWUSHAE-UHFFFAOYSA-N
XLogP1.66
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(6-chloro-3-pyridinyl)prop-2-enoate
CID 19082033
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
CID 171218331
chloromethyl 6-chloropyridine-3-carboxylate
CID 22459863
1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
CID 158477191
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
6-chloro-N-methyl-N-propylpyridine-3-carboxamide
CID 43271303
6-chloropyridine-3-carboxamide;dihydrochloride
CID 87764201
ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 73356841
2-amino-1-(6-chloro-3-pyridinyl)ethanone;hydrochloride
CID 88879940

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate?
The IUPAC name of diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate (CID 165343935) is diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate.
What is the SMILES notation for diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate?
The canonical SMILES for diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)c1ccc(Cl)nc1.
What is the InChIKey of diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate?
The InChIKey is HSFKZUVIWUSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-3-19-12(17)10(13(18)20-4-2)11(16)8-5-6-9(14)15-7-8/h5-7,10H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate?
diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate has a molecular weight of 299.71 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate is sourced from PubChem (CID 165343935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).