4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine

C14H9Br3N2O2 — CID 50881708

IUPAC4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
SMILESCOc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1Br
InChIInChI=1S/C14H9Br3N2O2/c1-20-9-3-2-6(4-7(9)15)14-19-13-10(21-14)5-8(16)12(18)11(13)17/h2-5H,18H2,1H3
InChIKeyANVJZXDQYPQQFW-UHFFFAOYSA-N
MW476.95 g/mol
LogP5.37
Rot. Bonds2

About 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine

4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine (PubChem CID 50881708) has the molecular formula C14H9Br3N2O2 and a molecular weight of 476.95 g/mol. Its IUPAC name is 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
PubChem CID50881708
Molecular FormulaC14H9Br3N2O2
Molecular Weight476.95 g/mol
Exact Mass473.82
IUPAC Name4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
SMILESCOc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1Br
InChIInChI=1S/C14H9Br3N2O2/c1-20-9-3-2-6(4-7(9)15)14-19-13-10(21-14)5-8(16)12(18)11(13)17/h2-5H,18H2,1H3
InChIKeyANVJZXDQYPQQFW-UHFFFAOYSA-N
XLogP5.37
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.95
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-amino-4,6-dibromo-1,3-benzoxazol-2-yl)phenol
CID 135958578
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 54910238
2-(3-bromo-4-methoxyphenyl)-4,5-dimethyl-1,3-oxazole
CID 82489418
2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 107813887
2-bromo-5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole
CID 114771100
4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine
CID 91673542
2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674889
2,4-dibromo-6-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 114764858
4-(3-bromo-4-methoxyphenyl)-2,5-dimethyl-1,3-oxazole
CID 115051830
2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 62201562
2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
CID 91673892
4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 746809

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine (CID 50881708) is 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine is COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1Br.
What is the InChIKey of 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is ANVJZXDQYPQQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3N2O2/c1-20-9-3-2-6(4-7(9)15)14-19-13-10(21-14)5-8(16)12(18)11(13)17/h2-5H,18H2,1H3.
What are the key properties of 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine?
4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 476.95 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 50881708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).