2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole

C16H13Br2NO — CID 50880214

IUPAC2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3cc(Br)c(C)c(Br)c3)nc2c1
InChIInChI=1S/C16H13Br2NO/c1-8-4-9(2)15-14(5-8)19-16(20-15)11-6-12(17)10(3)13(18)7-11/h4-7H,1-3H3
InChIKeyJXDAMKBJLUVIGG-UHFFFAOYSA-N
MW395.09 g/mol
LogP5.95
Rot. Bonds1

About 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole

2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole (PubChem CID 50880214) has the molecular formula C16H13Br2NO and a molecular weight of 395.09 g/mol. Its IUPAC name is 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole
PubChem CID50880214
Molecular FormulaC16H13Br2NO
Molecular Weight395.09 g/mol
Exact Mass392.94
IUPAC Name2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3cc(Br)c(C)c(Br)c3)nc2c1
InChIInChI=1S/C16H13Br2NO/c1-8-4-9(2)15-14(5-8)19-16(20-15)11-6-12(17)10(3)13(18)7-11/h4-7H,1-3H3
InChIKeyJXDAMKBJLUVIGG-UHFFFAOYSA-N
XLogP5.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.09
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenol
CID 136658134
5,7-dimethyl-2-pyridin-4-yl-1,3-benzoxazole
CID 95909923
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole
CID 100817834
2-(3,5-dibromo-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 50880177
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552407
5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
CID 100817845
2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole
CID 71242093
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552406
7-bromo-2-(3-chloro-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 51983755
5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine
CID 95911077
5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole
CID 6441624
7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole
CID 51983759

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole (CID 50880214) is 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole is Cc1cc(C)c2oc(-c3cc(Br)c(C)c(Br)c3)nc2c1.
What is the InChIKey of 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole?
The InChIKey is JXDAMKBJLUVIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO/c1-8-4-9(2)15-14(5-8)19-16(20-15)11-6-12(17)10(3)13(18)7-11/h4-7H,1-3H3.
What are the key properties of 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole?
2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole has a molecular weight of 395.09 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 50880214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).