but-3-yn-2-yl quinoline-2-carboxylate

C14H11NO2 — CID 71987794

IUPACbut-3-yn-2-yl quinoline-2-carboxylate
SMILESC#CC(C)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C14H11NO2/c1-3-10(2)17-14(16)13-9-8-11-6-4-5-7-12(11)15-13/h1,4-10H,2H3
InChIKeyXSIBMKPUJYLPHO-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.41
Rot. Bonds2

About but-3-yn-2-yl quinoline-2-carboxylate

but-3-yn-2-yl quinoline-2-carboxylate (PubChem CID 71987794) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is but-3-yn-2-yl quinoline-2-carboxylate.

Molecular Properties

Compound Namebut-3-yn-2-yl quinoline-2-carboxylate
PubChem CID71987794
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Namebut-3-yn-2-yl quinoline-2-carboxylate
SMILESC#CC(C)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C14H11NO2/c1-3-10(2)17-14(16)13-9-8-11-6-4-5-7-12(11)15-13/h1,4-10H,2H3
InChIKeyXSIBMKPUJYLPHO-UHFFFAOYSA-N
XLogP2.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.41
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

[(1S)-1-(2-chlorophenyl)ethyl] quinoline-2-carboxylate
CID 2555320
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 3388665
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 802454
[dimethyl(quinoline-2-carbonyloxy)stannyl] quinoline-2-carboxylate
CID 139238801
but-3-yn-2-yl naphthalene-1-carboxylate
CID 20569047
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] quinoline-2-carboxylate
CID 18090773
1-(4-oxo-3H-quinazolin-2-yl)ethyl quinoline-2-carboxylate
CID 135881200
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812959
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2358161
2-ethylbutanoyl quinoline-2-carboxylate
CID 18335639
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate
CID 7812711

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl quinoline-2-carboxylate?
The IUPAC name of but-3-yn-2-yl quinoline-2-carboxylate (CID 71987794) is but-3-yn-2-yl quinoline-2-carboxylate.
What is the SMILES notation for but-3-yn-2-yl quinoline-2-carboxylate?
The canonical SMILES for but-3-yn-2-yl quinoline-2-carboxylate is C#CC(C)OC(=O)c1ccc2ccccc2n1.
What is the InChIKey of but-3-yn-2-yl quinoline-2-carboxylate?
The InChIKey is XSIBMKPUJYLPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c1-3-10(2)17-14(16)13-9-8-11-6-4-5-7-12(11)15-13/h1,4-10H,2H3.
What are the key properties of but-3-yn-2-yl quinoline-2-carboxylate?
but-3-yn-2-yl quinoline-2-carboxylate has a molecular weight of 225.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl quinoline-2-carboxylate is sourced from PubChem (CID 71987794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).