6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile

C10H6BrFN2O — CID 68584393

IUPAC6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1nc2c(C#N)c(C)c(Br)c(F)c2o1
InChIInChI=1S/C10H6BrFN2O/c1-4-6(3-13)9-10(8(12)7(4)11)15-5(2)14-9/h1-2H3
InChIKeyGDXWYRAMPFCUCR-UHFFFAOYSA-N
MW269.07 g/mol
LogP3.22
Rot. Bonds

About 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile

6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584393) has the molecular formula C10H6BrFN2O and a molecular weight of 269.07 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68584393
Molecular FormulaC10H6BrFN2O
Molecular Weight269.07 g/mol
Exact Mass267.96
IUPAC Name6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1nc2c(C#N)c(C)c(Br)c(F)c2o1
InChIInChI=1S/C10H6BrFN2O/c1-4-6(3-13)9-10(8(12)7(4)11)15-5(2)14-9/h1-2H3
InChIKeyGDXWYRAMPFCUCR-UHFFFAOYSA-N
XLogP3.22
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.07
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile (CID 68584393) is 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile is Cc1nc2c(C#N)c(C)c(Br)c(F)c2o1.
What is the InChIKey of 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is GDXWYRAMPFCUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN2O/c1-4-6(3-13)9-10(8(12)7(4)11)15-5(2)14-9/h1-2H3.
What are the key properties of 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile?
6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 269.07 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2,5-dimethyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).