7-bromo-4-methyl-1,4-benzoxazin-3-one

C9H8BrNO2 — CID 54758742

IUPAC7-bromo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO2/c1-11-7-3-2-6(10)4-8(7)13-5-9(11)12/h2-4H,5H2,1H3
InChIKeyPAIXLUJFHMKEMR-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.80
Rot. Bonds

About 7-bromo-4-methyl-1,4-benzoxazin-3-one

7-bromo-4-methyl-1,4-benzoxazin-3-one (PubChem CID 54758742) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 7-bromo-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-methyl-1,4-benzoxazin-3-one
PubChem CID54758742
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name7-bromo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO2/c1-11-7-3-2-6(10)4-8(7)13-5-9(11)12/h2-4H,5H2,1H3
InChIKeyPAIXLUJFHMKEMR-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-methyl-1,4-benzoxazin-3-one (CID 54758742) is 7-bromo-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is PAIXLUJFHMKEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-11-7-3-2-6(10)4-8(7)13-5-9(11)12/h2-4H,5H2,1H3.
What are the key properties of 7-bromo-4-methyl-1,4-benzoxazin-3-one?
7-bromo-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 242.07 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 54758742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).