4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one

C12H8BrNO3 — CID 86105942

IUPAC4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one
SMILESCc1cc(=O)c2cc3nc(C)oc3c(Br)c2o1
InChIInChI=1S/C12H8BrNO3/c1-5-3-9(15)7-4-8-12(17-6(2)14-8)10(13)11(7)16-5/h3-4H,1-2H3
InChIKeyJCXFMRMLAFEUBR-UHFFFAOYSA-N
MW294.10 g/mol
LogP3.31
Rot. Bonds

About 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one

4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one (PubChem CID 86105942) has the molecular formula C12H8BrNO3 and a molecular weight of 294.10 g/mol. Its IUPAC name is 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one.

Molecular Properties

Compound Name4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one
PubChem CID86105942
Molecular FormulaC12H8BrNO3
Molecular Weight294.10 g/mol
Exact Mass292.97
IUPAC Name4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one
SMILESCc1cc(=O)c2cc3nc(C)oc3c(Br)c2o1
InChIInChI=1S/C12H8BrNO3/c1-5-3-9(15)7-4-8-12(17-6(2)14-8)10(13)11(7)16-5/h3-4H,1-2H3
InChIKeyJCXFMRMLAFEUBR-UHFFFAOYSA-N
XLogP3.31
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one?
The IUPAC name of 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one (CID 86105942) is 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one.
What is the SMILES notation for 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one?
The canonical SMILES for 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one is Cc1cc(=O)c2cc3nc(C)oc3c(Br)c2o1.
What is the InChIKey of 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one?
The InChIKey is JCXFMRMLAFEUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO3/c1-5-3-9(15)7-4-8-12(17-6(2)14-8)10(13)11(7)16-5/h3-4H,1-2H3.
What are the key properties of 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one?
4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one has a molecular weight of 294.10 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethylpyrano[3,2-f][1,3]benzoxazol-8-one is sourced from PubChem (CID 86105942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).