2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine

C13H8BrClN2O — CID 659499

IUPAC2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C13H8BrClN2O/c14-7-1-3-10(15)9(5-7)13-17-11-6-8(16)2-4-12(11)18-13/h1-6H,16H2
InChIKeyVHHFGVFUDZMDCD-UHFFFAOYSA-N
MW323.58 g/mol
LogP4.49
Rot. Bonds1

About 2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine

2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine (PubChem CID 659499) has the molecular formula C13H8BrClN2O and a molecular weight of 323.58 g/mol. Its IUPAC name is 2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine
PubChem CID659499
Molecular FormulaC13H8BrClN2O
Molecular Weight323.58 g/mol
Exact Mass321.95
IUPAC Name2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C13H8BrClN2O/c14-7-1-3-10(15)9(5-7)13-17-11-6-8(16)2-4-12(11)18-13/h1-6H,16H2
InChIKeyVHHFGVFUDZMDCD-UHFFFAOYSA-N
XLogP4.49
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine (CID 659499) is 2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1.
What is the InChIKey of 2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine?
The InChIKey is VHHFGVFUDZMDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O/c14-7-1-3-10(15)9(5-7)13-17-11-6-8(16)2-4-12(11)18-13/h1-6H,16H2.
What are the key properties of 2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine?
2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine has a molecular weight of 323.58 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 659499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).