3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole

C13H15BrN2O2 — CID 81300449

IUPAC3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(COc2ccc(Br)c(C)c2)no1
InChIInChI=1S/C13H15BrN2O2/c1-3-4-13-15-12(16-18-13)8-17-10-5-6-11(14)9(2)7-10/h5-7H,3-4,8H2,1-2H3
InChIKeyVEHPIRPPDSHESH-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.67
Rot. Bonds5

About 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole

3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole (PubChem CID 81300449) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole
PubChem CID81300449
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(COc2ccc(Br)c(C)c2)no1
InChIInChI=1S/C13H15BrN2O2/c1-3-4-13-15-12(16-18-13)8-17-10-5-6-11(14)9(2)7-10/h5-7H,3-4,8H2,1-2H3
InChIKeyVEHPIRPPDSHESH-UHFFFAOYSA-N
XLogP3.67
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 63861167
5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 1348356
4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82915719
N-[[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 61495423
5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 583217
N-[[3-bromo-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 63045842
3-bromo-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonamide
CID 82912805
4-[4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]butan-2-ol
CID 61495563
N-[[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 61495422
2-[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]acetic acid
CID 61495355
2-[5-bromo-3-methyl-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 115962723
3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole
CID 102674600

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole (CID 81300449) is 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole is CCCc1nc(COc2ccc(Br)c(C)c2)no1.
What is the InChIKey of 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole?
The InChIKey is VEHPIRPPDSHESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-4-13-15-12(16-18-13)8-17-10-5-6-11(14)9(2)7-10/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole?
3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole has a molecular weight of 311.18 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 81300449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).