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

C7H5BrN2O — CID 90403897

IUPAC5-bromo-4-methyl-2,1,3-benzoxadiazole
SMILESCc1c(Br)ccc2nonc12
InChIInChI=1S/C7H5BrN2O/c1-4-5(8)2-3-6-7(4)10-11-9-6/h2-3H,1H3
InChIKeyVDKJDXIEVLDEOA-UHFFFAOYSA-N
MW213.03 g/mol
LogP2.29
Rot. Bonds

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

5-bromo-4-methyl-2,1,3-benzoxadiazole (PubChem CID 90403897) has the molecular formula C7H5BrN2O and a molecular weight of 213.03 g/mol. Its IUPAC name is 5-bromo-4-methyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-bromo-4-methyl-2,1,3-benzoxadiazole
PubChem CID90403897
Molecular FormulaC7H5BrN2O
Molecular Weight213.03 g/mol
Exact Mass211.96
IUPAC Name5-bromo-4-methyl-2,1,3-benzoxadiazole
SMILESCc1c(Br)ccc2nonc12
InChIInChI=1S/C7H5BrN2O/c1-4-5(8)2-3-6-7(4)10-11-9-6/h2-3H,1H3
InChIKeyVDKJDXIEVLDEOA-UHFFFAOYSA-N
XLogP2.29
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.03
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2,1,3-benzoxadiazole?
The IUPAC name of 5-bromo-4-methyl-2,1,3-benzoxadiazole (CID 90403897) is 5-bromo-4-methyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-bromo-4-methyl-2,1,3-benzoxadiazole?
The canonical SMILES for 5-bromo-4-methyl-2,1,3-benzoxadiazole is Cc1c(Br)ccc2nonc12.
What is the InChIKey of 5-bromo-4-methyl-2,1,3-benzoxadiazole?
The InChIKey is VDKJDXIEVLDEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O/c1-4-5(8)2-3-6-7(4)10-11-9-6/h2-3H,1H3.
What are the key properties of 5-bromo-4-methyl-2,1,3-benzoxadiazole?
5-bromo-4-methyl-2,1,3-benzoxadiazole has a molecular weight of 213.03 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 90403897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).