1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one

C13H13BrN2O3 — CID 114015496

IUPAC1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H13BrN2O3/c1-8-3-4-10(11(14)5-8)13-15-12(19-16-13)6-9(17)7-18-2/h3-5H,6-7H2,1-2H3
InChIKeyBSJBXMNLFPPUHC-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.57
Rot. Bonds5

About 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one

1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one (PubChem CID 114015496) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
PubChem CID114015496
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H13BrN2O3/c1-8-3-4-10(11(14)5-8)13-15-12(19-16-13)6-9(17)7-18-2/h3-5H,6-7H2,1-2H3
InChIKeyBSJBXMNLFPPUHC-UHFFFAOYSA-N
XLogP2.57
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107915734
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915735
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 107915268
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 114015506
1-methoxy-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63344557
1-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 113365700
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104881098
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 107915774
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114015509
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104881067
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 63344235
N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 114015428

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one?
The IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one (CID 114015496) is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one.
What is the SMILES notation for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one?
The canonical SMILES for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one is COCC(=O)Cc1nc(-c2ccc(C)cc2Br)no1.
What is the InChIKey of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one?
The InChIKey is BSJBXMNLFPPUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8-3-4-10(11(14)5-8)13-15-12(19-16-13)6-9(17)7-18-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one?
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one has a molecular weight of 325.16 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one is sourced from PubChem (CID 114015496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).