2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine

C13H9BrClN3O — CID 81263718

IUPAC2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3cc(Cl)ccc3Br)oc2c1
InChIInChI=1S/C13H9BrClN3O/c14-9-3-1-7(15)5-11(9)18-13-17-10-4-2-8(16)6-12(10)19-13/h1-6H,16H2,(H,17,18)
InChIKeyTZYZIGRXSKTFTM-UHFFFAOYSA-N
MW338.59 g/mol
LogP4.57
Rot. Bonds2

About 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine

2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 81263718) has the molecular formula C13H9BrClN3O and a molecular weight of 338.59 g/mol. Its IUPAC name is 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine
PubChem CID81263718
Molecular FormulaC13H9BrClN3O
Molecular Weight338.59 g/mol
Exact Mass336.96
IUPAC Name2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3cc(Cl)ccc3Br)oc2c1
InChIInChI=1S/C13H9BrClN3O/c14-9-3-1-7(15)5-11(9)18-13-17-10-4-2-8(16)6-12(10)19-13/h1-6H,16H2,(H,17,18)
InChIKeyTZYZIGRXSKTFTM-UHFFFAOYSA-N
XLogP4.57
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
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 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine (CID 81263718) is 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(Nc3cc(Cl)ccc3Br)oc2c1.
What is the InChIKey of 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is TZYZIGRXSKTFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O/c14-9-3-1-7(15)5-11(9)18-13-17-10-4-2-8(16)6-12(10)19-13/h1-6H,16H2,(H,17,18).
What are the key properties of 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine?
2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 338.59 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 81263718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).