but-3-ynyl 2-chloropyridine-3-carboxylate

C10H8ClNO2 — CID 176902893

IUPACbut-3-ynyl 2-chloropyridine-3-carboxylate
SMILESC#CCCOC(=O)c1cccnc1Cl
InChIInChI=1S/C10H8ClNO2/c1-2-3-7-14-10(13)8-5-4-6-12-9(8)11/h1,4-6H,3,7H2
InChIKeyASUPDXBSLXAPDZ-UHFFFAOYSA-N
MW209.63 g/mol
LogP1.92
Rot. Bonds3

About but-3-ynyl 2-chloropyridine-3-carboxylate

but-3-ynyl 2-chloropyridine-3-carboxylate (PubChem CID 176902893) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is but-3-ynyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namebut-3-ynyl 2-chloropyridine-3-carboxylate
PubChem CID176902893
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Namebut-3-ynyl 2-chloropyridine-3-carboxylate
SMILESC#CCCOC(=O)c1cccnc1Cl
InChIInChI=1S/C10H8ClNO2/c1-2-3-7-14-10(13)8-5-4-6-12-9(8)11/h1,4-6H,3,7H2
InChIKeyASUPDXBSLXAPDZ-UHFFFAOYSA-N
XLogP1.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 2-chloropyridine-3-carboxylate
CID 11310412
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
but-3-ynyl pyrimidine-2-carboxylate
CID 171976037
[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate
CID 174992100
4-methylpentyl 2-chloropyridine-3-carboxylate
CID 63841332
2-but-3-ynoxypyridine-3-carboxylic acid
CID 106794654
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
[2-(2-chloroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515590
pent-4-ynyl 2-fluorobenzoate
CID 87443524
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
[2-(2-methoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867502

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2-chloropyridine-3-carboxylate?
The IUPAC name of but-3-ynyl 2-chloropyridine-3-carboxylate (CID 176902893) is but-3-ynyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for but-3-ynyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for but-3-ynyl 2-chloropyridine-3-carboxylate is C#CCCOC(=O)c1cccnc1Cl.
What is the InChIKey of but-3-ynyl 2-chloropyridine-3-carboxylate?
The InChIKey is ASUPDXBSLXAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-2-3-7-14-10(13)8-5-4-6-12-9(8)11/h1,4-6H,3,7H2.
What are the key properties of but-3-ynyl 2-chloropyridine-3-carboxylate?
but-3-ynyl 2-chloropyridine-3-carboxylate has a molecular weight of 209.63 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 176902893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).