5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine

C15H12Br2N2O — CID 95911077

IUPAC5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine
SMILESCc1cc(C)cc(-c2nc3cc(Br)c(N)c(Br)c3o2)c1
InChIInChI=1S/C15H12Br2N2O/c1-7-3-8(2)5-9(4-7)15-19-11-6-10(16)13(18)12(17)14(11)20-15/h3-6H,18H2,1-2H3
InChIKeyIQZLWWKDNZZUIB-UHFFFAOYSA-N
MW396.08 g/mol
LogP5.22
Rot. Bonds1

About 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine

5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine (PubChem CID 95911077) has the molecular formula C15H12Br2N2O and a molecular weight of 396.08 g/mol. Its IUPAC name is 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine
PubChem CID95911077
Molecular FormulaC15H12Br2N2O
Molecular Weight396.08 g/mol
Exact Mass393.93
IUPAC Name5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine
SMILESCc1cc(C)cc(-c2nc3cc(Br)c(N)c(Br)c3o2)c1
InChIInChI=1S/C15H12Br2N2O/c1-7-3-8(2)5-9(4-7)15-19-11-6-10(16)13(18)12(17)14(11)20-15/h3-6H,18H2,1-2H3
InChIKeyIQZLWWKDNZZUIB-UHFFFAOYSA-N
XLogP5.22
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.08
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3-fluoro-5-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728991
2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole
CID 50880214
3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910789
2,6-dibromo-4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenol
CID 136658134
3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline
CID 28690975
2-(3,5-dimethylphenyl)-6,7-dimethyl-1,3-benzoxazole
CID 95910920
7-bromo-5-fluoro-2-(4-methylphenyl)-1,3-benzoxazole
CID 82095604
5-bromo-2-(3-methylphenyl)-1,3-benzoxazol-7-amine
CID 82095595
7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole
CID 51983759
7-bromo-2-(4-bromophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690923
4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50849277
7-bromo-2-(3-methylphenyl)-1,3-benzoxazole
CID 82233864

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine (CID 95911077) is 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine is Cc1cc(C)cc(-c2nc3cc(Br)c(N)c(Br)c3o2)c1.
What is the InChIKey of 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine?
The InChIKey is IQZLWWKDNZZUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O/c1-7-3-8(2)5-9(4-7)15-19-11-6-10(16)13(18)12(17)14(11)20-15/h3-6H,18H2,1-2H3.
What are the key properties of 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine?
5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine has a molecular weight of 396.08 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 95911077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).