4-bromo-5-methoxy-2,1,3-benzoxadiazole

C7H5BrN2O2 — CID 615112

IUPAC4-bromo-5-methoxy-2,1,3-benzoxadiazole
SMILESCOc1ccc2nonc2c1Br
InChIInChI=1S/C7H5BrN2O2/c1-11-5-3-2-4-7(6(5)8)10-12-9-4/h2-3H,1H3
InChIKeyDRCJBGMMJMWPJR-UHFFFAOYSA-N
MW229.03 g/mol
LogP1.99
Rot. Bonds1

About 4-bromo-5-methoxy-2,1,3-benzoxadiazole

4-bromo-5-methoxy-2,1,3-benzoxadiazole (PubChem CID 615112) has the molecular formula C7H5BrN2O2 and a molecular weight of 229.03 g/mol. Its IUPAC name is 4-bromo-5-methoxy-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-bromo-5-methoxy-2,1,3-benzoxadiazole
PubChem CID615112
Molecular FormulaC7H5BrN2O2
Molecular Weight229.03 g/mol
Exact Mass227.95
IUPAC Name4-bromo-5-methoxy-2,1,3-benzoxadiazole
SMILESCOc1ccc2nonc2c1Br
InChIInChI=1S/C7H5BrN2O2/c1-11-5-3-2-4-7(6(5)8)10-12-9-4/h2-3H,1H3
InChIKeyDRCJBGMMJMWPJR-UHFFFAOYSA-N
XLogP1.99
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.03
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-2,1,3-benzoxadiazole?
The IUPAC name of 4-bromo-5-methoxy-2,1,3-benzoxadiazole (CID 615112) is 4-bromo-5-methoxy-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-bromo-5-methoxy-2,1,3-benzoxadiazole?
The canonical SMILES for 4-bromo-5-methoxy-2,1,3-benzoxadiazole is COc1ccc2nonc2c1Br.
What is the InChIKey of 4-bromo-5-methoxy-2,1,3-benzoxadiazole?
The InChIKey is DRCJBGMMJMWPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O2/c1-11-5-3-2-4-7(6(5)8)10-12-9-4/h2-3H,1H3.
What are the key properties of 4-bromo-5-methoxy-2,1,3-benzoxadiazole?
4-bromo-5-methoxy-2,1,3-benzoxadiazole has a molecular weight of 229.03 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-2,1,3-benzoxadiazole is sourced from PubChem (CID 615112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).