6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one

C16H12BrNO3 — CID 43340877

IUPAC6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)c3cccc(Br)c3)cc2NC1=O
InChIInChI=1S/C16H12BrNO3/c1-9-16(20)18-13-8-11(5-6-14(13)21-9)15(19)10-3-2-4-12(17)7-10/h2-9H,1H3,(H,18,20)
InChIKeyQRLGIWBLCQWDGA-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.40
Rot. Bonds2

About 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 43340877) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID43340877
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)c3cccc(Br)c3)cc2NC1=O
InChIInChI=1S/C16H12BrNO3/c1-9-16(20)18-13-8-11(5-6-14(13)21-9)15(19)10-3-2-4-12(17)7-10/h2-9H,1H3,(H,18,20)
InChIKeyQRLGIWBLCQWDGA-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-(pyridine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43340904
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
2-methyl-6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463663
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
6-(2,5-dimethylfuran-3-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43463658
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 65237117
6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498658
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 43340877) is 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)c3cccc(Br)c3)cc2NC1=O.
What is the InChIKey of 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QRLGIWBLCQWDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-9-16(20)18-13-8-11(5-6-14(13)21-9)15(19)10-3-2-4-12(17)7-10/h2-9H,1H3,(H,18,20).
What are the key properties of 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 346.18 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43340877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).