6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one

C13H16BrNO2 — CID 82234097

IUPAC6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one
SMILESCCc1cc(Br)cc2c1OC(CC)C(=O)N2C
InChIInChI=1S/C13H16BrNO2/c1-4-8-6-9(14)7-10-12(8)17-11(5-2)13(16)15(10)3/h6-7,11H,4-5H2,1-3H3
InChIKeyYDUMDPRWBLHWNJ-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.15
Rot. Bonds2

About 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one

6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82234097) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one
PubChem CID82234097
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one
SMILESCCc1cc(Br)cc2c1OC(CC)C(=O)N2C
InChIInChI=1S/C13H16BrNO2/c1-4-8-6-9(14)7-10-12(8)17-11(5-2)13(16)15(10)3/h6-7,11H,4-5H2,1-3H3
InChIKeyYDUMDPRWBLHWNJ-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82234205
8-amino-6-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82231890
6-bromo-2-ethyl-N-(4-methoxyphenyl)-4-methyl-3-oxo-1,4-benzoxazine-8-sulfonamide
CID 163372211
6-amino-8-ethyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82230967
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
CID 82233839
6-(1-aminoethyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82025543
2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82354955
8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
CID 82275405
7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233789
6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82355072
N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide
CID 86743679

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one (CID 82234097) is 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one is CCc1cc(Br)cc2c1OC(CC)C(=O)N2C.
What is the InChIKey of 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is YDUMDPRWBLHWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-4-8-6-9(14)7-10-12(8)17-11(5-2)13(16)15(10)3/h6-7,11H,4-5H2,1-3H3.
What are the key properties of 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one?
6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 298.18 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82234097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).