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

C12H13BrN2O2 — CID 82829775

IUPAC3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
SMILESCCC(Br)c1nnc(-c2cccc(O)c2C)o1
InChIInChI=1S/C12H13BrN2O2/c1-3-9(13)12-15-14-11(17-12)8-5-4-6-10(16)7(8)2/h4-6,9,16H,3H2,1-2H3
InChIKeyPGGGALUOEHDIRO-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.60
Rot. Bonds3

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

3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol (PubChem CID 82829775) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol.

Molecular Properties

Compound Name3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
PubChem CID82829775
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
SMILESCCC(Br)c1nnc(-c2cccc(O)c2C)o1
InChIInChI=1S/C12H13BrN2O2/c1-3-9(13)12-15-14-11(17-12)8-5-4-6-10(16)7(8)2/h4-6,9,16H,3H2,1-2H3
InChIKeyPGGGALUOEHDIRO-UHFFFAOYSA-N
XLogP3.60
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol?
The IUPAC name of 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol (CID 82829775) is 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol.
What is the SMILES notation for 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol?
The canonical SMILES for 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol is CCC(Br)c1nnc(-c2cccc(O)c2C)o1.
What is the InChIKey of 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol?
The InChIKey is PGGGALUOEHDIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-9(13)12-15-14-11(17-12)8-5-4-6-10(16)7(8)2/h4-6,9,16H,3H2,1-2H3.
What are the key properties of 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol?
3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol has a molecular weight of 297.15 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol is sourced from PubChem (CID 82829775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).