7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one

C11H9BrFNO2 — CID 22138584

IUPAC7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2cc(Br)c(F)cc21
InChIInChI=1S/C11H9BrFNO2/c1-2-3-14-9-5-8(13)7(12)4-10(9)16-6-11(14)15/h2,4-5H,1,3,6H2
InChIKeyGTPQDTFQCVEHIJ-UHFFFAOYSA-N
MW286.10 g/mol
LogP2.50
Rot. Bonds2

About 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one

7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 22138584) has the molecular formula C11H9BrFNO2 and a molecular weight of 286.10 g/mol. Its IUPAC name is 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID22138584
Molecular FormulaC11H9BrFNO2
Molecular Weight286.10 g/mol
Exact Mass284.98
IUPAC Name7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2cc(Br)c(F)cc21
InChIInChI=1S/C11H9BrFNO2/c1-2-3-14-9-5-8(13)7(12)4-10(9)16-6-11(14)15/h2,4-5H,1,3,6H2
InChIKeyGTPQDTFQCVEHIJ-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 22138584) is 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2cc(Br)c(F)cc21.
What is the InChIKey of 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is GTPQDTFQCVEHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO2/c1-2-3-14-9-5-8(13)7(12)4-10(9)16-6-11(14)15/h2,4-5H,1,3,6H2.
What are the key properties of 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one?
7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 286.10 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 22138584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).