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

C9H8BrNO2 — CID 22623129

IUPAC7-bromo-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Br)ccc2NC1=O
InChIInChI=1S/C9H8BrNO2/c1-5-9(12)11-7-3-2-6(10)4-8(7)13-5/h2-5H,1H3,(H,11,12)
InChIKeyQVEHEXXQFGINCG-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.17
Rot. Bonds

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

7-bromo-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 22623129) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 7-bromo-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID22623129
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name7-bromo-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Br)ccc2NC1=O
InChIInChI=1S/C9H8BrNO2/c1-5-9(12)11-7-3-2-6(10)4-8(7)13-5/h2-5H,1H3,(H,11,12)
InChIKeyQVEHEXXQFGINCG-UHFFFAOYSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-2-methyl-4H-1,4-benzoxazin-3-one (CID 22623129) is 7-bromo-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2cc(Br)ccc2NC1=O.
What is the InChIKey of 7-bromo-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QVEHEXXQFGINCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-5-9(12)11-7-3-2-6(10)4-8(7)13-5/h2-5H,1H3,(H,11,12).
What are the key properties of 7-bromo-2-methyl-4H-1,4-benzoxazin-3-one?
7-bromo-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 242.07 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22623129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).