8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one

C12H14BrNO2 — CID 50878735

IUPAC8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1cc(Br)c2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14BrNO2/c1-12(2,3)7-4-8(13)11-9(5-7)14-10(15)6-16-11/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyYAMGONTWGCESEV-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.08
Rot. Bonds

About 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one

8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one (PubChem CID 50878735) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
PubChem CID50878735
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1cc(Br)c2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14BrNO2/c1-12(2,3)7-4-8(13)11-9(5-7)14-10(15)6-16-11/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyYAMGONTWGCESEV-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-8-bromo-4H-1,4-benzoxazin-3-one
CID 82231984
8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
CID 68987662
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 82234347
6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one
CID 22930196
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one
CID 170334761
9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82233522
5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
CID 84740302
9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232358

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one (CID 50878735) is 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one is CC(C)(C)c1cc(Br)c2c(c1)NC(=O)CO2.
What is the InChIKey of 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YAMGONTWGCESEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-12(2,3)7-4-8(13)11-9(5-7)14-10(15)6-16-11/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one?
8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one has a molecular weight of 284.15 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 50878735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).