6-(2-bromoethyl)-1,3-benzoxazol-4-olate

C9H7BrNO2- — CID 151755173

IUPAC6-(2-bromoethyl)-1,3-benzoxazol-4-olate
SMILES[O-]c1cc(CCBr)cc2ocnc12
InChIInChI=1S/C9H8BrNO2/c10-2-1-6-3-7(12)9-8(4-6)13-5-11-9/h3-5,12H,1-2H2/p-1
InChIKeyZTLHBVSWHTYODX-UHFFFAOYSA-M
MW241.06 g/mol
LogP1.84
Rot. Bonds2

About 6-(2-bromoethyl)-1,3-benzoxazol-4-olate

6-(2-bromoethyl)-1,3-benzoxazol-4-olate (PubChem CID 151755173) has the molecular formula C9H7BrNO2- and a molecular weight of 241.06 g/mol. Its IUPAC name is 6-(2-bromoethyl)-1,3-benzoxazol-4-olate.

Molecular Properties

Compound Name6-(2-bromoethyl)-1,3-benzoxazol-4-olate
PubChem CID151755173
Molecular FormulaC9H7BrNO2-
Molecular Weight241.06 g/mol
Exact Mass239.97
IUPAC Name6-(2-bromoethyl)-1,3-benzoxazol-4-olate
SMILES[O-]c1cc(CCBr)cc2ocnc12
InChIInChI=1S/C9H8BrNO2/c10-2-1-6-3-7(12)9-8(4-6)13-5-11-9/h3-5,12H,1-2H2/p-1
InChIKeyZTLHBVSWHTYODX-UHFFFAOYSA-M
XLogP1.84
TPSA49.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.06
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethyl)-1,3-benzoxazol-4-olate?
The IUPAC name of 6-(2-bromoethyl)-1,3-benzoxazol-4-olate (CID 151755173) is 6-(2-bromoethyl)-1,3-benzoxazol-4-olate.
What is the SMILES notation for 6-(2-bromoethyl)-1,3-benzoxazol-4-olate?
The canonical SMILES for 6-(2-bromoethyl)-1,3-benzoxazol-4-olate is [O-]c1cc(CCBr)cc2ocnc12.
What is the InChIKey of 6-(2-bromoethyl)-1,3-benzoxazol-4-olate?
The InChIKey is ZTLHBVSWHTYODX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8BrNO2/c10-2-1-6-3-7(12)9-8(4-6)13-5-11-9/h3-5,12H,1-2H2/p-1.
What are the key properties of 6-(2-bromoethyl)-1,3-benzoxazol-4-olate?
6-(2-bromoethyl)-1,3-benzoxazol-4-olate has a molecular weight of 241.06 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethyl)-1,3-benzoxazol-4-olate is sourced from PubChem (CID 151755173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).