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

C14H15BrN2O2 — CID 107915735

IUPAC1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCc1ccc(-c2noc(CC(=O)C(C)C)n2)c(Br)c1
InChIInChI=1S/C14H15BrN2O2/c1-8(2)12(18)7-13-16-14(17-19-13)10-5-4-9(3)6-11(10)15/h4-6,8H,7H2,1-3H3
InChIKeyZVATXHWICQVNRG-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.58
Rot. Bonds4

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

1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (PubChem CID 107915735) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
PubChem CID107915735
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCc1ccc(-c2noc(CC(=O)C(C)C)n2)c(Br)c1
InChIInChI=1S/C14H15BrN2O2/c1-8(2)12(18)7-13-16-14(17-19-13)10-5-4-9(3)6-11(10)15/h4-6,8H,7H2,1-3H3
InChIKeyZVATXHWICQVNRG-UHFFFAOYSA-N
XLogP3.58
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]propan-2-ol
CID 114015506
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 114015496
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104881067
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114015509
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 107915268
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015498
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 107915774
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182
3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 104790942
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104881098

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (CID 107915735) is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one is Cc1ccc(-c2noc(CC(=O)C(C)C)n2)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The InChIKey is ZVATXHWICQVNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-8(2)12(18)7-13-16-14(17-19-13)10-5-4-9(3)6-11(10)15/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one has a molecular weight of 323.19 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylbutan-2-one is sourced from PubChem (CID 107915735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).