methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate

C10H8Cl2N2O3 — CID 89012115

IUPACmethyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)nc(Cl)c(C#N)c1Cl
InChIInChI=1S/C10H8Cl2N2O3/c1-4-6(8(15)10(16)17-2)7(11)5(3-13)9(12)14-4/h8,15H,1-2H3/t8-/m0/s1
InChIKeyUHWQGUHRQTYUSR-QMMMGPOBSA-N
MW275.09 g/mol
LogP1.77
Rot. Bonds2

About methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate

methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate (PubChem CID 89012115) has the molecular formula C10H8Cl2N2O3 and a molecular weight of 275.09 g/mol. Its IUPAC name is methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate
PubChem CID89012115
Molecular FormulaC10H8Cl2N2O3
Molecular Weight275.09 g/mol
Exact Mass273.99
IUPAC Namemethyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)nc(Cl)c(C#N)c1Cl
InChIInChI=1S/C10H8Cl2N2O3/c1-4-6(8(15)10(16)17-2)7(11)5(3-13)9(12)14-4/h8,15H,1-2H3/t8-/m0/s1
InChIKeyUHWQGUHRQTYUSR-QMMMGPOBSA-N
XLogP1.77
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate (CID 89012115) is methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate is COC(=O)[C@@H](O)c1c(C)nc(Cl)c(C#N)c1Cl.
What is the InChIKey of methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate?
The InChIKey is UHWQGUHRQTYUSR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8Cl2N2O3/c1-4-6(8(15)10(16)17-2)7(11)5(3-13)9(12)14-4/h8,15H,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate?
methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate has a molecular weight of 275.09 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4,6-dichloro-5-cyano-2-methyl-3-pyridinyl)-2-hydroxyacetate is sourced from PubChem (CID 89012115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).