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

C9H3BrClFN2O — CID 68584987

IUPAC6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(Br)c(F)c2oc(Cl)nc2c1C#N
InChIInChI=1S/C9H3BrClFN2O/c1-3-4(2-13)7-8(6(12)5(3)10)15-9(11)14-7/h1H3
InChIKeyYDPXLDTYVOOZLM-UHFFFAOYSA-N
MW289.49 g/mol
LogP3.56
Rot. Bonds

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

6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584987) has the molecular formula C9H3BrClFN2O and a molecular weight of 289.49 g/mol. Its IUPAC name is 6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68584987
Molecular FormulaC9H3BrClFN2O
Molecular Weight289.49 g/mol
Exact Mass287.91
IUPAC Name6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(Br)c(F)c2oc(Cl)nc2c1C#N
InChIInChI=1S/C9H3BrClFN2O/c1-3-4(2-13)7-8(6(12)5(3)10)15-9(11)14-7/h1H3
InChIKeyYDPXLDTYVOOZLM-UHFFFAOYSA-N
XLogP3.56
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile (CID 68584987) is 6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile is Cc1c(Br)c(F)c2oc(Cl)nc2c1C#N.
What is the InChIKey of 6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is YDPXLDTYVOOZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClFN2O/c1-3-4(2-13)7-8(6(12)5(3)10)15-9(11)14-7/h1H3.
What are the key properties of 6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 289.49 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-7-fluoro-5-methyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).