2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine

C13H10BrN3O — CID 79890999

IUPAC2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(Nc3cccc(Br)c3)nc12
InChIInChI=1S/C13H10BrN3O/c14-8-3-1-4-9(7-8)16-13-17-12-10(15)5-2-6-11(12)18-13/h1-7H,15H2,(H,16,17)
InChIKeyJOJSKFCKFYVKPG-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.92
Rot. Bonds2

About 2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine

2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79890999) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79890999
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(Nc3cccc(Br)c3)nc12
InChIInChI=1S/C13H10BrN3O/c14-8-3-1-4-9(7-8)16-13-17-12-10(15)5-2-6-11(12)18-13/h1-7H,15H2,(H,16,17)
InChIKeyJOJSKFCKFYVKPG-UHFFFAOYSA-N
XLogP3.92
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.92
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-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine (CID 79890999) is 2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(Nc3cccc(Br)c3)nc12.
What is the InChIKey of 2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is JOJSKFCKFYVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c14-8-3-1-4-9(7-8)16-13-17-12-10(15)5-2-6-11(12)18-13/h1-7H,15H2,(H,16,17).
What are the key properties of 2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine?
2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 304.15 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromophenyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79890999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).