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

C13H16BrNO2 — CID 82234091

IUPAC8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1cc(Br)c2c(c1)N(C)C(=O)C(C(C)C)O2
InChIInChI=1S/C13H16BrNO2/c1-7(2)11-13(16)15(4)10-6-8(3)5-9(14)12(10)17-11/h5-7,11H,1-4H3
InChIKeyKHRXXLDSYNXHTQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.14
Rot. Bonds1

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

8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82234091) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82234091
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1cc(Br)c2c(c1)N(C)C(=O)C(C(C)C)O2
InChIInChI=1S/C13H16BrNO2/c1-7(2)11-13(16)15(4)10-6-8(3)5-9(14)12(10)17-11/h5-7,11H,1-4H3
InChIKeyKHRXXLDSYNXHTQ-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
CID 24738901
3-[(2R)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
CID 24738902
9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233529
6-(2-aminopropanoyl)-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82339635
8-bromo-1,6-dimethyl-3-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 84644433
7-bromo-3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82234055
4-(2-amino-2-methylpropyl)-6-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82143210
5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346236
6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82233827
2,5,7,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230891
8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde
CID 82155730
[4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate
CID 174819882

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one (CID 82234091) is 8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one is Cc1cc(Br)c2c(c1)N(C)C(=O)C(C(C)C)O2.
What is the InChIKey of 8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is KHRXXLDSYNXHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-7(2)11-13(16)15(4)10-6-8(3)5-9(14)12(10)17-11/h5-7,11H,1-4H3.
What are the key properties of 8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one?
8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 298.18 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82234091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).