5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol

C12H13ClN2O2 — CID 43513406

IUPAC5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
SMILESCc1ccc(-c2nnc(CCCCl)o2)cc1O
InChIInChI=1S/C12H13ClN2O2/c1-8-4-5-9(7-10(8)16)12-15-14-11(17-12)3-2-6-13/h4-5,7,16H,2-3,6H2,1H3
InChIKeyFLBZHIFXAQGBKD-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.92
Rot. Bonds4

About 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol

5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol (PubChem CID 43513406) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol.

Molecular Properties

Compound Name5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
PubChem CID43513406
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
SMILESCc1ccc(-c2nnc(CCCCl)o2)cc1O
InChIInChI=1S/C12H13ClN2O2/c1-8-4-5-9(7-10(8)16)12-15-14-11(17-12)3-2-6-13/h4-5,7,16H,2-3,6H2,1H3
InChIKeyFLBZHIFXAQGBKD-UHFFFAOYSA-N
XLogP2.92
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol 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 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol?
The IUPAC name of 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol (CID 43513406) is 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol.
What is the SMILES notation for 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol?
The canonical SMILES for 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol is Cc1ccc(-c2nnc(CCCCl)o2)cc1O.
What is the InChIKey of 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol?
The InChIKey is FLBZHIFXAQGBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8-4-5-9(7-10(8)16)12-15-14-11(17-12)3-2-6-13/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol?
5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol has a molecular weight of 252.70 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol is sourced from PubChem (CID 43513406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).