4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine

C13H8Br2N2O — CID 661662

IUPAC4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine
SMILESNc1c(Br)cc2oc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C13H8Br2N2O/c14-8-6-9-12(10(15)11(8)16)17-13(18-9)7-4-2-1-3-5-7/h1-6H,16H2
InChIKeyYXHPZBKRNNWMLV-UHFFFAOYSA-N
MW368.03 g/mol
LogP4.60
Rot. Bonds1

About 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine

4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine (PubChem CID 661662) has the molecular formula C13H8Br2N2O and a molecular weight of 368.03 g/mol. Its IUPAC name is 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine
PubChem CID661662
Molecular FormulaC13H8Br2N2O
Molecular Weight368.03 g/mol
Exact Mass365.90
IUPAC Name4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine
SMILESNc1c(Br)cc2oc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C13H8Br2N2O/c14-8-6-9-12(10(15)11(8)16)17-13(18-9)7-4-2-1-3-5-7/h1-6H,16H2
InChIKeyYXHPZBKRNNWMLV-UHFFFAOYSA-N
XLogP4.60
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.03
LogP ≤ 54.60
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 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine?
The IUPAC name of 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine (CID 661662) is 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine is Nc1c(Br)cc2oc(-c3ccccc3)nc2c1Br.
What is the InChIKey of 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine?
The InChIKey is YXHPZBKRNNWMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2O/c14-8-6-9-12(10(15)11(8)16)17-13(18-9)7-4-2-1-3-5-7/h1-6H,16H2.
What are the key properties of 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine?
4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine has a molecular weight of 368.03 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-phenyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 661662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).