5-(2-bromoethoxy)-2,1,3-benzoxadiazole

C8H7BrN2O2 — CID 19045351

IUPAC5-(2-bromoethoxy)-2,1,3-benzoxadiazole
SMILESBrCCOc1ccc2nonc2c1
InChIInChI=1S/C8H7BrN2O2/c9-3-4-12-6-1-2-7-8(5-6)11-13-10-7/h1-2,5H,3-4H2
InChIKeyMYHTZSROCPENTF-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.00
Rot. Bonds3

About 5-(2-bromoethoxy)-2,1,3-benzoxadiazole

5-(2-bromoethoxy)-2,1,3-benzoxadiazole (PubChem CID 19045351) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 5-(2-bromoethoxy)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(2-bromoethoxy)-2,1,3-benzoxadiazole
PubChem CID19045351
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name5-(2-bromoethoxy)-2,1,3-benzoxadiazole
SMILESBrCCOc1ccc2nonc2c1
InChIInChI=1S/C8H7BrN2O2/c9-3-4-12-6-1-2-7-8(5-6)11-13-10-7/h1-2,5H,3-4H2
InChIKeyMYHTZSROCPENTF-UHFFFAOYSA-N
XLogP2.00
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(2-bromoethoxy)-2,1,3-benzoxadiazole?
The IUPAC name of 5-(2-bromoethoxy)-2,1,3-benzoxadiazole (CID 19045351) is 5-(2-bromoethoxy)-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(2-bromoethoxy)-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(2-bromoethoxy)-2,1,3-benzoxadiazole is BrCCOc1ccc2nonc2c1.
What is the InChIKey of 5-(2-bromoethoxy)-2,1,3-benzoxadiazole?
The InChIKey is MYHTZSROCPENTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c9-3-4-12-6-1-2-7-8(5-6)11-13-10-7/h1-2,5H,3-4H2.
What are the key properties of 5-(2-bromoethoxy)-2,1,3-benzoxadiazole?
5-(2-bromoethoxy)-2,1,3-benzoxadiazole has a molecular weight of 243.06 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethoxy)-2,1,3-benzoxadiazole is sourced from PubChem (CID 19045351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).