4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine

C17H10Br2N2O — CID 2043542

IUPAC4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine
SMILESNc1c(Br)cc2oc(-c3ccc4ccccc4c3)nc2c1Br
InChIInChI=1S/C17H10Br2N2O/c18-12-8-13-16(14(19)15(12)20)21-17(22-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,20H2
InChIKeyYAGMMQDQIXQULI-UHFFFAOYSA-N
MW418.09 g/mol
LogP5.76
Rot. Bonds1

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

4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine (PubChem CID 2043542) has the molecular formula C17H10Br2N2O and a molecular weight of 418.09 g/mol. Its IUPAC name is 4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine
PubChem CID2043542
Molecular FormulaC17H10Br2N2O
Molecular Weight418.09 g/mol
Exact Mass415.92
IUPAC Name4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine
SMILESNc1c(Br)cc2oc(-c3ccc4ccccc4c3)nc2c1Br
InChIInChI=1S/C17H10Br2N2O/c18-12-8-13-16(14(19)15(12)20)21-17(22-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,20H2
InChIKeyYAGMMQDQIXQULI-UHFFFAOYSA-N
XLogP5.76
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.09
LogP ≤ 55.76
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-naphthalen-2-yl-1,3-benzoxazol-5-amine?
The IUPAC name of 4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine (CID 2043542) is 4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine?
The canonical SMILES for 4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine is Nc1c(Br)cc2oc(-c3ccc4ccccc4c3)nc2c1Br.
What is the InChIKey of 4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine?
The InChIKey is YAGMMQDQIXQULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2N2O/c18-12-8-13-16(14(19)15(12)20)21-17(22-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,20H2.
What are the key properties of 4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine?
4,6-dibromo-2-naphthalen-2-yl-1,3-benzoxazol-5-amine has a molecular weight of 418.09 g/mol, XLogP of 5.76, 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-naphthalen-2-yl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 2043542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).