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

C14H10Br2N2O2 — CID 661675

IUPAC4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine
SMILESCOc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1
InChIInChI=1S/C14H10Br2N2O2/c1-19-8-4-2-7(3-5-8)14-18-13-10(20-14)6-9(15)12(17)11(13)16/h2-6H,17H2,1H3
InChIKeyCKKBMXQJCGCPOW-UHFFFAOYSA-N
MW398.05 g/mol
LogP4.61
Rot. Bonds2

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

4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine (PubChem CID 661675) has the molecular formula C14H10Br2N2O2 and a molecular weight of 398.05 g/mol. Its IUPAC name is 4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine
PubChem CID661675
Molecular FormulaC14H10Br2N2O2
Molecular Weight398.05 g/mol
Exact Mass395.91
IUPAC Name4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine
SMILESCOc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1
InChIInChI=1S/C14H10Br2N2O2/c1-19-8-4-2-7(3-5-8)14-18-13-10(20-14)6-9(15)12(17)11(13)16/h2-6H,17H2,1H3
InChIKeyCKKBMXQJCGCPOW-UHFFFAOYSA-N
XLogP4.61
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.05
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine (CID 661675) is 4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine is COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1.
What is the InChIKey of 4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is CKKBMXQJCGCPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O2/c1-19-8-4-2-7(3-5-8)14-18-13-10(20-14)6-9(15)12(17)11(13)16/h2-6H,17H2,1H3.
What are the key properties of 4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine?
4,6-dibromo-2-(4-methoxyphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 398.05 g/mol, XLogP of 4.61, 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-(4-methoxyphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 661675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).