2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine

C17H11BrN2O — CID 736095

IUPAC2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1
InChIInChI=1S/C17H11BrN2O/c18-14-6-2-3-11-12(14)4-1-5-13(11)17-20-15-9-10(19)7-8-16(15)21-17/h1-9H,19H2
InChIKeyXWSBTBHNERIRTD-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.99
Rot. Bonds1

About 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine

2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine (PubChem CID 736095) has the molecular formula C17H11BrN2O and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine
PubChem CID736095
Molecular FormulaC17H11BrN2O
Molecular Weight339.19 g/mol
Exact Mass338.01
IUPAC Name2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1
InChIInChI=1S/C17H11BrN2O/c18-14-6-2-3-11-12(14)4-1-5-13(11)17-20-15-9-10(19)7-8-16(15)21-17/h1-9H,19H2
InChIKeyXWSBTBHNERIRTD-UHFFFAOYSA-N
XLogP4.99
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.99
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-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine (CID 736095) is 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1.
What is the InChIKey of 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine?
The InChIKey is XWSBTBHNERIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O/c18-14-6-2-3-11-12(14)4-1-5-13(11)17-20-15-9-10(19)7-8-16(15)21-17/h1-9H,19H2.
What are the key properties of 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine?
2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine has a molecular weight of 339.19 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 736095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).