3-(5-chloro-3-pyridinyl)prop-2-ynoic acid

C8H4ClNO2 — CID 130681754

IUPAC3-(5-chloro-3-pyridinyl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cncc(Cl)c1
InChIInChI=1S/C8H4ClNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h3-5H,(H,11,12)
InChIKeyDLBSAAXHFDDSGA-UHFFFAOYSA-N
MW181.58 g/mol
LogP1.17
Rot. Bonds

About 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid

3-(5-chloro-3-pyridinyl)prop-2-ynoic acid (PubChem CID 130681754) has the molecular formula C8H4ClNO2 and a molecular weight of 181.58 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)prop-2-ynoic acid
PubChem CID130681754
Molecular FormulaC8H4ClNO2
Molecular Weight181.58 g/mol
Exact Mass180.99
IUPAC Name3-(5-chloro-3-pyridinyl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cncc(Cl)c1
InChIInChI=1S/C8H4ClNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h3-5H,(H,11,12)
InChIKeyDLBSAAXHFDDSGA-UHFFFAOYSA-N
XLogP1.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 51.17
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

5-[2-(5-chloro-3-pyridinyl)ethynyl]pyridine-2-carboxylic acid
CID 70896540
5-chloropyridine-3-carbonitrile
CID 12645070
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid
CID 131871135
2-[2-(5-chloro-3-pyridinyl)ethynyl]-1,3-thiazole
CID 23500886
4-[2-(5-chloro-3-pyridinyl)ethynyl]-N,N,3-trimethylaniline
CID 141377182
5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile
CID 67047901
3-chloro-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 67047870
3,5-dichloropyridine;ethane
CID 142010125
N-(4-chlorophenyl)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 2822311
(5-chloro-3-pyridinyl)-pyrimidin-5-ylmethanone
CID 131142428
5-chloro-N-hydroxypyridine-3-carboxamide
CID 130672064

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid?
The IUPAC name of 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid (CID 130681754) is 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid is O=C(O)C#Cc1cncc(Cl)c1.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid?
The InChIKey is DLBSAAXHFDDSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h3-5H,(H,11,12).
What are the key properties of 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid?
3-(5-chloro-3-pyridinyl)prop-2-ynoic acid has a molecular weight of 181.58 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)prop-2-ynoic acid is sourced from PubChem (CID 130681754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).