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

C13H13BrN2O2 — CID 107284094

IUPAC5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole
SMILESCc1ccc(Br)cc1OCc1nc(C2CC2)no1
InChIInChI=1S/C13H13BrN2O2/c1-8-2-5-10(14)6-11(8)17-7-12-15-13(16-18-12)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyZZQCGPJRKVBRFC-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.60
Rot. Bonds4

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

5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole (PubChem CID 107284094) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole
PubChem CID107284094
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole
SMILESCc1ccc(Br)cc1OCc1nc(C2CC2)no1
InChIInChI=1S/C13H13BrN2O2/c1-8-2-5-10(14)6-11(8)17-7-12-15-13(16-18-12)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyZZQCGPJRKVBRFC-UHFFFAOYSA-N
XLogP3.60
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 102948276
5-[(4-bromophenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 60773437
[3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanamine
CID 63044787
3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonamide
CID 82912816
1-[3,5-dibromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741811
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-5-methylbenzenesulfonyl chloride
CID 82911885
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3-fluorobenzonitrile
CID 91659594
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-4-(3-methylpyrazin-2-yl)phenol
CID 137179894
[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanamine
CID 54959648
1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 61496080
(1S)-1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 78931160
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-4-(3-methylpyrazin-2-yl)phenyl]oxidanium
CID 144623451

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole (CID 107284094) is 5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole is Cc1ccc(Br)cc1OCc1nc(C2CC2)no1.
What is the InChIKey of 5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is ZZQCGPJRKVBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-2-5-10(14)6-11(8)17-7-12-15-13(16-18-12)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3.
What are the key properties of 5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole?
5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 309.16 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methylphenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 107284094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).