methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate

C10H10N2O4 — CID 171870683

IUPACmethyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)C#N)cn1
InChIInChI=1S/C10H10N2O4/c1-16-10(15)7-3-2-6(5-12-7)9(14)8(13)4-11/h2-3,5,8-9,13-14H,1H3
InChIKeyJMCDUBIOIZCIJV-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.21
Rot. Bonds3

About methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate

methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate (PubChem CID 171870683) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate
PubChem CID171870683
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namemethyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)C#N)cn1
InChIInChI=1S/C10H10N2O4/c1-16-10(15)7-3-2-6(5-12-7)9(14)8(13)4-11/h2-3,5,8-9,13-14H,1H3
InChIKeyJMCDUBIOIZCIJV-UHFFFAOYSA-N
XLogP-0.21
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate (CID 171870683) is methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate is COC(=O)c1ccc(C(O)C(O)C#N)cn1.
What is the InChIKey of methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate?
The InChIKey is JMCDUBIOIZCIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-16-10(15)7-3-2-6(5-12-7)9(14)8(13)4-11/h2-3,5,8-9,13-14H,1H3.
What are the key properties of methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate?
methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate has a molecular weight of 222.20 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate is sourced from PubChem (CID 171870683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).