6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine

C13H18BrNO — CID 116837335

IUPAC6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1c2cc(Br)ccc2OCC1C(C)(C)C
InChIInChI=1S/C13H18BrNO/c1-13(2,3)12-8-16-11-6-5-9(14)7-10(11)15(12)4/h5-7,12H,8H2,1-4H3
InChIKeyBDGNOKMGUSMJLZ-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.69
Rot. Bonds

About 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine

6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 116837335) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID116837335
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1c2cc(Br)ccc2OCC1C(C)(C)C
InChIInChI=1S/C13H18BrNO/c1-13(2,3)12-8-16-11-6-5-9(14)7-10(11)15(12)4/h5-7,12H,8H2,1-4H3
InChIKeyBDGNOKMGUSMJLZ-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84641701
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one
CID 84643055
7-bromo-4-methyl-3-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 116837441
6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid
CID 175423385
3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309092
tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate
CID 86642614
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853391
(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94977042
(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 135309087
7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 116837444

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 116837335) is 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1c2cc(Br)ccc2OCC1C(C)(C)C.
What is the InChIKey of 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is BDGNOKMGUSMJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-13(2,3)12-8-16-11-6-5-9(14)7-10(11)15(12)4/h5-7,12H,8H2,1-4H3.
What are the key properties of 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 284.20 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 116837335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).