6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one

C13H8BrNO3S — CID 114021023

IUPAC6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)c3csc(Br)c3)cc2N1
InChIInChI=1S/C13H8BrNO3S/c14-11-4-8(6-19-11)13(17)7-1-2-10-9(3-7)15-12(16)5-18-10/h1-4,6H,5H2,(H,15,16)
InChIKeyYNRIVYXIFVBJPQ-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.07
Rot. Bonds2

About 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one

6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 114021023) has the molecular formula C13H8BrNO3S and a molecular weight of 338.18 g/mol. Its IUPAC name is 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID114021023
Molecular FormulaC13H8BrNO3S
Molecular Weight338.18 g/mol
Exact Mass336.94
IUPAC Name6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)c3csc(Br)c3)cc2N1
InChIInChI=1S/C13H8BrNO3S/c14-11-4-8(6-19-11)13(17)7-1-2-10-9(3-7)15-12(16)5-18-10/h1-4,6H,5H2,(H,15,16)
InChIKeyYNRIVYXIFVBJPQ-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 107964195
6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107949715
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339539
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463267
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one (CID 114021023) is 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)c3csc(Br)c3)cc2N1.
What is the InChIKey of 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is YNRIVYXIFVBJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3S/c14-11-4-8(6-19-11)13(17)7-1-2-10-9(3-7)15-12(16)5-18-10/h1-4,6H,5H2,(H,15,16).
What are the key properties of 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 338.18 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114021023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).