prop-1-ynyl pyridine-2-carboxylate

C9H7NO2 — CID 146626956

IUPACprop-1-ynyl pyridine-2-carboxylate
SMILESCC#COC(=O)c1ccccn1
InChIInChI=1S/C9H7NO2/c1-2-7-12-9(11)8-5-3-4-6-10-8/h3-6H,1H3
InChIKeyLQVZMZHSHMSDPG-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.22
Rot. Bonds1

About prop-1-ynyl pyridine-2-carboxylate

prop-1-ynyl pyridine-2-carboxylate (PubChem CID 146626956) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is prop-1-ynyl pyridine-2-carboxylate.

Molecular Properties

Compound Nameprop-1-ynyl pyridine-2-carboxylate
PubChem CID146626956
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Nameprop-1-ynyl pyridine-2-carboxylate
SMILESCC#COC(=O)c1ccccn1
InChIInChI=1S/C9H7NO2/c1-2-7-12-9(11)8-5-3-4-6-10-8/h3-6H,1H3
InChIKeyLQVZMZHSHMSDPG-UHFFFAOYSA-N
XLogP1.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-ylethynyl pyridine-2-carboxylate
CID 154461322
ethyl pyridine-2-carboxylate
CID 17307
1-aminoethyl pyridine-2-carboxylate
CID 141264689
propan-2-one;1-pyridin-2-ylethanone
CID 158043833
1-pyridin-2-ylethanone;dihydrochloride
CID 174550471
ethane;pyridine-2-carbonyl chloride
CID 158598971
gadolinium;pyridine-2-carboxylic acid
CID 175231422
ethane;pyridine-2-carbonyl fluoride
CID 161184414
molecular iodine;1-pyridin-2-ylethanone
CID 169427217
2-(methylamino)ethyl pyridine-2-carboxylate
CID 23103066
2-trimethoxysilylethyl pyridine-2-carboxylate
CID 68835998
N-methylpyridine-2-carbohydrazide
CID 45084309

Frequently Asked Questions

What is the IUPAC name of prop-1-ynyl pyridine-2-carboxylate?
The IUPAC name of prop-1-ynyl pyridine-2-carboxylate (CID 146626956) is prop-1-ynyl pyridine-2-carboxylate.
What is the SMILES notation for prop-1-ynyl pyridine-2-carboxylate?
The canonical SMILES for prop-1-ynyl pyridine-2-carboxylate is CC#COC(=O)c1ccccn1.
What is the InChIKey of prop-1-ynyl pyridine-2-carboxylate?
The InChIKey is LQVZMZHSHMSDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-2-7-12-9(11)8-5-3-4-6-10-8/h3-6H,1H3.
What are the key properties of prop-1-ynyl pyridine-2-carboxylate?
prop-1-ynyl pyridine-2-carboxylate has a molecular weight of 161.16 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ynyl pyridine-2-carboxylate is sourced from PubChem (CID 146626956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).