5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine

C13H11BrN2O2 — CID 104728960

IUPAC5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine
SMILESCCc1ccc(-c2nc3cc(Br)cc(N)c3o2)o1
InChIInChI=1S/C13H11BrN2O2/c1-2-8-3-4-11(17-8)13-16-10-6-7(14)5-9(15)12(10)18-13/h3-6H,2,15H2,1H3
InChIKeyCXMGPWVASOQPSM-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.99
Rot. Bonds2

About 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine

5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine (PubChem CID 104728960) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine
PubChem CID104728960
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine
SMILESCCc1ccc(-c2nc3cc(Br)cc(N)c3o2)o1
InChIInChI=1S/C13H11BrN2O2/c1-2-8-3-4-11(17-8)13-16-10-6-7(14)5-9(15)12(10)18-13/h3-6H,2,15H2,1H3
InChIKeyCXMGPWVASOQPSM-UHFFFAOYSA-N
XLogP3.99
TPSA65.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine?
The IUPAC name of 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine (CID 104728960) is 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine.
What is the SMILES notation for 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine?
The canonical SMILES for 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine is CCc1ccc(-c2nc3cc(Br)cc(N)c3o2)o1.
What is the InChIKey of 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine?
The InChIKey is CXMGPWVASOQPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-2-8-3-4-11(17-8)13-16-10-6-7(14)5-9(15)12(10)18-13/h3-6H,2,15H2,1H3.
What are the key properties of 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine?
5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine has a molecular weight of 307.15 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine is sourced from PubChem (CID 104728960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).