3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol

C8H6ClNO — CID 169484666

IUPAC3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol
SMILESOCC#Cc1ccnc(Cl)c1
InChIInChI=1S/C8H6ClNO/c9-8-6-7(2-1-5-11)3-4-10-8/h3-4,6,11H,5H2
InChIKeyZUUZKZPIJNTUJX-UHFFFAOYSA-N
MW167.59 g/mol
LogP1.08
Rot. Bonds

About 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol

3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol (PubChem CID 169484666) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol
PubChem CID169484666
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol
SMILESOCC#Cc1ccnc(Cl)c1
InChIInChI=1S/C8H6ClNO/c9-8-6-7(2-1-5-11)3-4-10-8/h3-4,6,11H,5H2
InChIKeyZUUZKZPIJNTUJX-UHFFFAOYSA-N
XLogP1.08
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol?
The IUPAC name of 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol (CID 169484666) is 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol is OCC#Cc1ccnc(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol?
The InChIKey is ZUUZKZPIJNTUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c9-8-6-7(2-1-5-11)3-4-10-8/h3-4,6,11H,5H2.
What are the key properties of 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol?
3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol has a molecular weight of 167.59 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol is sourced from PubChem (CID 169484666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).