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

C11H11BrClNO2 — CID 82234205

IUPAC6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2c(Cl)cc(Br)cc2N(C)C1=O
InChIInChI=1S/C11H11BrClNO2/c1-3-9-11(15)14(2)8-5-6(12)4-7(13)10(8)16-9/h4-5,9H,3H2,1-2H3
InChIKeyKNVVXQPQXSEACA-UHFFFAOYSA-N
MW304.57 g/mol
LogP3.24
Rot. Bonds1

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

6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82234205) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one
PubChem CID82234205
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC Name6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2c(Cl)cc(Br)cc2N(C)C1=O
InChIInChI=1S/C11H11BrClNO2/c1-3-9-11(15)14(2)8-5-6(12)4-7(13)10(8)16-9/h4-5,9H,3H2,1-2H3
InChIKeyKNVVXQPQXSEACA-UHFFFAOYSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one
CID 82234097
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
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide
CID 86743680
2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
CID 82233839
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
7-bromo-5-chloro-2-ethyl-1-benzofuran-3-one
CID 64661205
2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82354955
6-(1-aminoethyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82025543
2-(aminomethyl)-5,8-dichloro-4-methyl-1,4-benzoxazin-3-one
CID 82233013
7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233789

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one (CID 82234205) is 6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one is CCC1Oc2c(Cl)cc(Br)cc2N(C)C1=O.
What is the InChIKey of 6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is KNVVXQPQXSEACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO2/c1-3-9-11(15)14(2)8-5-6(12)4-7(13)10(8)16-9/h4-5,9H,3H2,1-2H3.
What are the key properties of 6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one?
6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 304.57 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82234205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).