ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate

C12H13ClN2O4 — CID 171897347

IUPACethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cnc(Cl)c(C#N)c1
InChIInChI=1S/C12H13ClN2O4/c1-2-19-10(17)4-9(16)11(18)8-3-7(5-14)12(13)15-6-8/h3,6,9,11,16,18H,2,4H2,1H3
InChIKeyPEPVNEHWQIEMCC-UHFFFAOYSA-N
MW284.70 g/mol
LogP0.95
Rot. Bonds5

About ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate

ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate (PubChem CID 171897347) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate
PubChem CID171897347
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Nameethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cnc(Cl)c(C#N)c1
InChIInChI=1S/C12H13ClN2O4/c1-2-19-10(17)4-9(16)11(18)8-3-7(5-14)12(13)15-6-8/h3,6,9,11,16,18H,2,4H2,1H3
InChIKeyPEPVNEHWQIEMCC-UHFFFAOYSA-N
XLogP0.95
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
CID 171874057
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate
CID 133097864
ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate
CID 171897537
4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate (CID 171897347) is ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cnc(Cl)c(C#N)c1.
What is the InChIKey of ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate?
The InChIKey is PEPVNEHWQIEMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-2-19-10(17)4-9(16)11(18)8-3-7(5-14)12(13)15-6-8/h3,6,9,11,16,18H,2,4H2,1H3.
What are the key properties of ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate?
ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate has a molecular weight of 284.70 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).