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

C9H8ClNO — CID 169484802

IUPAC3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol
SMILESCc1ccnc(Cl)c1C#CCO
InChIInChI=1S/C9H8ClNO/c1-7-4-5-11-9(10)8(7)3-2-6-12/h4-5,12H,6H2,1H3
InChIKeyLBNPAGREQYILKD-UHFFFAOYSA-N
MW181.62 g/mol
LogP1.39
Rot. Bonds

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

3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol (PubChem CID 169484802) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol
PubChem CID169484802
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol
SMILESCc1ccnc(Cl)c1C#CCO
InChIInChI=1S/C9H8ClNO/c1-7-4-5-11-9(10)8(7)3-2-6-12/h4-5,12H,6H2,1H3
InChIKeyLBNPAGREQYILKD-UHFFFAOYSA-N
XLogP1.39
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 51.39
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'}

Analyze 3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol?
The IUPAC name of 3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol (CID 169484802) is 3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol is Cc1ccnc(Cl)c1C#CCO.
What is the InChIKey of 3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol?
The InChIKey is LBNPAGREQYILKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-7-4-5-11-9(10)8(7)3-2-6-12/h4-5,12H,6H2,1H3.
What are the key properties of 3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol?
3-(2-chloro-4-methyl-3-pyridinyl)prop-2-yn-1-ol has a molecular weight of 181.62 g/mol, XLogP of 1.39, 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-methyl-3-pyridinyl)prop-2-yn-1-ol is sourced from PubChem (CID 169484802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).