prop-2-ynyl 3-methylpyridine-4-carboxylate

C10H9NO2 — CID 131159987

IUPACprop-2-ynyl 3-methylpyridine-4-carboxylate
SMILESC#CCOC(=O)c1ccncc1C
InChIInChI=1S/C10H9NO2/c1-3-6-13-10(12)9-4-5-11-7-8(9)2/h1,4-5,7H,6H2,2H3
InChIKeyFDFQYFPNTUVPKW-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.18
Rot. Bonds2

About prop-2-ynyl 3-methylpyridine-4-carboxylate

prop-2-ynyl 3-methylpyridine-4-carboxylate (PubChem CID 131159987) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is prop-2-ynyl 3-methylpyridine-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 3-methylpyridine-4-carboxylate
PubChem CID131159987
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Nameprop-2-ynyl 3-methylpyridine-4-carboxylate
SMILESC#CCOC(=O)c1ccncc1C
InChIInChI=1S/C10H9NO2/c1-3-6-13-10(12)9-4-5-11-7-8(9)2/h1,4-5,7H,6H2,2H3
InChIKeyFDFQYFPNTUVPKW-UHFFFAOYSA-N
XLogP1.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 prop-2-ynyl 3-methylpyridine-4-carboxylate?
The IUPAC name of prop-2-ynyl 3-methylpyridine-4-carboxylate (CID 131159987) is prop-2-ynyl 3-methylpyridine-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 3-methylpyridine-4-carboxylate?
The canonical SMILES for prop-2-ynyl 3-methylpyridine-4-carboxylate is C#CCOC(=O)c1ccncc1C.
What is the InChIKey of prop-2-ynyl 3-methylpyridine-4-carboxylate?
The InChIKey is FDFQYFPNTUVPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-3-6-13-10(12)9-4-5-11-7-8(9)2/h1,4-5,7H,6H2,2H3.
What are the key properties of prop-2-ynyl 3-methylpyridine-4-carboxylate?
prop-2-ynyl 3-methylpyridine-4-carboxylate has a molecular weight of 175.19 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-methylpyridine-4-carboxylate is sourced from PubChem (CID 131159987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).