dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate

C12H11NO5 — CID 14582347

IUPACdimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate
SMILESC#CCOc1cc(C(=O)OC)nc(C(=O)OC)c1
InChIInChI=1S/C12H11NO5/c1-4-5-18-8-6-9(11(14)16-2)13-10(7-8)12(15)17-3/h1,6-7H,5H2,2-3H3
InChIKeySJNZWVIOUGOVFY-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.67
Rot. Bonds4

About dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate

dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate (PubChem CID 14582347) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate
PubChem CID14582347
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namedimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate
SMILESC#CCOc1cc(C(=O)OC)nc(C(=O)OC)c1
InChIInChI=1S/C12H11NO5/c1-4-5-18-8-6-9(11(14)16-2)13-10(7-8)12(15)17-3/h1,6-7H,5H2,2-3H3
InChIKeySJNZWVIOUGOVFY-UHFFFAOYSA-N
XLogP0.67
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate (CID 14582347) is dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate is C#CCOc1cc(C(=O)OC)nc(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate?
The InChIKey is SJNZWVIOUGOVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-4-5-18-8-6-9(11(14)16-2)13-10(7-8)12(15)17-3/h1,6-7H,5H2,2-3H3.
What are the key properties of dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate?
dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate has a molecular weight of 249.22 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-prop-2-ynoxypyridine-2,6-dicarboxylate is sourced from PubChem (CID 14582347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).