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

C12H13BrFNO2 — CID 139390168

IUPAC6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2c(F)cc(Br)cc2N(C(C)C)C1=O
InChIInChI=1S/C12H13BrFNO2/c1-6(2)15-10-5-8(13)4-9(14)11(10)17-7(3)12(15)16/h4-7H,1-3H3
InChIKeyNXYVQLHWHJRMSN-UHFFFAOYSA-N
MW302.14 g/mol
LogP3.11
Rot. Bonds1

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

6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 139390168) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID139390168
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2c(F)cc(Br)cc2N(C(C)C)C1=O
InChIInChI=1S/C12H13BrFNO2/c1-6(2)15-10-5-8(13)4-9(14)11(10)17-7(3)12(15)16/h4-7H,1-3H3
InChIKeyNXYVQLHWHJRMSN-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.11
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-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 139390168) is 6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is CC1Oc2c(F)cc(Br)cc2N(C(C)C)C1=O.
What is the InChIKey of 6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is NXYVQLHWHJRMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-6(2)15-10-5-8(13)4-9(14)11(10)17-7(3)12(15)16/h4-7H,1-3H3.
What are the key properties of 6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
6-bromo-8-fluoro-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 302.14 g/mol, XLogP of 3.11, 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-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 139390168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).