6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one

C9H6BrCl2NO2 — CID 82234325

IUPAC6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2c(cc(Br)c(Cl)c2Cl)NC1=O
InChIInChI=1S/C9H6BrCl2NO2/c1-3-9(14)13-5-2-4(10)6(11)7(12)8(5)15-3/h2-3H,1H3,(H,13,14)
InChIKeyLLMIKMBGVAHSFX-UHFFFAOYSA-N
MW310.96 g/mol
LogP3.48
Rot. Bonds

About 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one

6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82234325) has the molecular formula C9H6BrCl2NO2 and a molecular weight of 310.96 g/mol. Its IUPAC name is 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82234325
Molecular FormulaC9H6BrCl2NO2
Molecular Weight310.96 g/mol
Exact Mass308.90
IUPAC Name6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2c(cc(Br)c(Cl)c2Cl)NC1=O
InChIInChI=1S/C9H6BrCl2NO2/c1-3-9(14)13-5-2-4(10)6(11)7(12)8(5)15-3/h2-3H,1H3,(H,13,14)
InChIKeyLLMIKMBGVAHSFX-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.96
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-6,8-difluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 94975892
(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one
CID 11701494
2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride
CID 82372083
8-hydroxy-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
CID 86664225
8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
CID 87121614
6-chloro-N-(4-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-sulfonamide
CID 167344356
6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 69261698
6-amino-2,5,8-trimethyl-4H-1,4-benzoxazin-3-one
CID 82230416
6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 43232161
6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 103817840
(3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
CID 170748077
8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
CID 86664223

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one (CID 82234325) is 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2c(cc(Br)c(Cl)c2Cl)NC1=O.
What is the InChIKey of 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LLMIKMBGVAHSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2NO2/c1-3-9(14)13-5-2-4(10)6(11)7(12)8(5)15-3/h2-3H,1H3,(H,13,14).
What are the key properties of 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one?
6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 310.96 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,8-dichloro-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82234325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).