8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one

C13H16BrNO2 — CID 82234031

IUPAC8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)Cc1cc(Br)c2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H16BrNO2/c1-8(2)4-9-5-10(14)13-11(6-9)15(3)12(16)7-17-13/h5-6,8H,4,7H2,1-3H3
InChIKeyYZGDUFMMAQDHST-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.00
Rot. Bonds2

About 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one

8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one (PubChem CID 82234031) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one
PubChem CID82234031
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)Cc1cc(Br)c2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H16BrNO2/c1-8(2)4-9-5-10(14)13-11(6-9)15(3)12(16)7-17-13/h5-6,8H,4,7H2,1-3H3
InChIKeyYZGDUFMMAQDHST-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-4,7,8-trimethyl-1,4-benzoxazin-3-one
CID 82233498
9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233529
8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
CID 82275405
8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one
CID 75355772
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924
4-methyl-6-[2-(methylamino)butyl]-1,4-benzoxazin-3-one
CID 82254613
N-butan-2-yl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770380
6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116928889
8-fluoro-4-methyl-1,4-benzoxazin-3-one
CID 66697398
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one (CID 82234031) is 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one is CC(C)Cc1cc(Br)c2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is YZGDUFMMAQDHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8(2)4-9-5-10(14)13-11(6-9)15(3)12(16)7-17-13/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one?
8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 298.18 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82234031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).