2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine

C15H13ClN2O — CID 112651119

IUPAC2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine
SMILESCc1cccnc1COc1cncc(C#CCCl)c1
InChIInChI=1S/C15H13ClN2O/c1-12-4-3-7-18-15(12)11-19-14-8-13(5-2-6-16)9-17-10-14/h3-4,7-10H,6,11H2,1H3
InChIKeyWSXYIPXUGZMTNU-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.95
Rot. Bonds3

About 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine

2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine (PubChem CID 112651119) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine
PubChem CID112651119
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine
SMILESCc1cccnc1COc1cncc(C#CCCl)c1
InChIInChI=1S/C15H13ClN2O/c1-12-4-3-7-18-15(12)11-19-14-8-13(5-2-6-16)9-17-10-14/h3-4,7-10H,6,11H2,1H3
InChIKeyWSXYIPXUGZMTNU-UHFFFAOYSA-N
XLogP2.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine 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 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine?
The IUPAC name of 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine (CID 112651119) is 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine.
What is the SMILES notation for 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine?
The canonical SMILES for 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine is Cc1cccnc1COc1cncc(C#CCCl)c1.
What is the InChIKey of 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine?
The InChIKey is WSXYIPXUGZMTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-12-4-3-7-18-15(12)11-19-14-8-13(5-2-6-16)9-17-10-14/h3-4,7-10H,6,11H2,1H3.
What are the key properties of 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine?
2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine has a molecular weight of 272.74 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine is sourced from PubChem (CID 112651119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).