6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one

C11H11BrFNO2 — CID 139390301

IUPAC6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2c(F)cc(Br)cc21
InChIInChI=1S/C11H11BrFNO2/c1-6(2)14-9-4-7(12)3-8(13)11(9)16-5-10(14)15/h3-4,6H,5H2,1-2H3
InChIKeyRPXRKEORKFYUGX-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.72
Rot. Bonds1

About 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one

6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 139390301) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID139390301
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2c(F)cc(Br)cc21
InChIInChI=1S/C11H11BrFNO2/c1-6(2)14-9-4-7(12)3-8(13)11(9)16-5-10(14)15/h3-4,6H,5H2,1-2H3
InChIKeyRPXRKEORKFYUGX-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one (CID 139390301) is 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one is CC(C)N1C(=O)COc2c(F)cc(Br)cc21.
What is the InChIKey of 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is RPXRKEORKFYUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-6(2)14-9-4-7(12)3-8(13)11(9)16-5-10(14)15/h3-4,6H,5H2,1-2H3.
What are the key properties of 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?
6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 288.12 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 139390301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).