3-pyridin-3-ylprop-2-ynoic acid;hydrochloride

C8H6ClNO2 — CID 119081448

IUPAC3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
SMILESCl.O=C(O)C#Cc1cccnc1
InChIInChI=1S/C8H5NO2.ClH/c10-8(11)4-3-7-2-1-5-9-6-7;/h1-2,5-6H,(H,10,11);1H
InChIKeyWCGWRVVRBVYTKK-UHFFFAOYSA-N
MW183.59 g/mol
LogP0.94
Rot. Bonds

About 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride

3-pyridin-3-ylprop-2-ynoic acid;hydrochloride (PubChem CID 119081448) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride.

Molecular Properties

Compound Name3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
PubChem CID119081448
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
SMILESCl.O=C(O)C#Cc1cccnc1
InChIInChI=1S/C8H5NO2.ClH/c10-8(11)4-3-7-2-1-5-9-6-7;/h1-2,5-6H,(H,10,11);1H
InChIKeyWCGWRVVRBVYTKK-UHFFFAOYSA-N
XLogP0.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
2-pyridin-3-ylethynylboronic acid
CID 57416299
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
4-pyridin-3-ylbut-3-yn-2-ol
CID 11147806
N-hydroxy-3-(2-pyridin-3-ylethynyl)benzamide
CID 91212656
2-(2-pyridin-3-ylethynyl)benzaldehyde
CID 163461289
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219
3-[2-(4-methylphenyl)ethynyl]pyridine
CID 11252533
5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine
CID 139145761
3-isoquinolin-5-ylprop-2-ynoic acid
CID 63640786
5-pyridin-3-ylpent-4-yn-1-ol
CID 10797061

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride?
The IUPAC name of 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride (CID 119081448) is 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride.
What is the SMILES notation for 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride?
The canonical SMILES for 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride is Cl.O=C(O)C#Cc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride?
The InChIKey is WCGWRVVRBVYTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.ClH/c10-8(11)4-3-7-2-1-5-9-6-7;/h1-2,5-6H,(H,10,11);1H.
What are the key properties of 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride?
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride has a molecular weight of 183.59 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylprop-2-ynoic acid;hydrochloride is sourced from PubChem (CID 119081448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).