6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one

C13H6Br3NO3S — CID 80534145

IUPAC6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)c3cc(Br)c(Br)s3)c(Br)cc2N1
InChIInChI=1S/C13H6Br3NO3S/c14-6-2-8-9(20-4-11(18)17-8)1-5(6)12(19)10-3-7(15)13(16)21-10/h1-3H,4H2,(H,17,18)
InChIKeyHNURZARPZNGSOK-UHFFFAOYSA-N
MW495.97 g/mol
LogP4.60
Rot. Bonds2

About 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one

6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 80534145) has the molecular formula C13H6Br3NO3S and a molecular weight of 495.97 g/mol. Its IUPAC name is 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID80534145
Molecular FormulaC13H6Br3NO3S
Molecular Weight495.97 g/mol
Exact Mass492.76
IUPAC Name6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)c3cc(Br)c(Br)s3)c(Br)cc2N1
InChIInChI=1S/C13H6Br3NO3S/c14-6-2-8-9(20-4-11(18)17-8)1-5(6)12(19)10-3-7(15)13(16)21-10/h1-3H,4H2,(H,17,18)
InChIKeyHNURZARPZNGSOK-UHFFFAOYSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463629
6-bromo-7-(5-chlorothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62276102
7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 79976801
6-bromo-7-(2,5-dichlorothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 107959929
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6-chloro-5-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroindol-2-one
CID 80536252
6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 102832512
6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 80537711
6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 138042997
6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107949715

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one (CID 80534145) is 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)c3cc(Br)c(Br)s3)c(Br)cc2N1.
What is the InChIKey of 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is HNURZARPZNGSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br3NO3S/c14-6-2-8-9(20-4-11(18)17-8)1-5(6)12(19)10-3-7(15)13(16)21-10/h1-3H,4H2,(H,17,18).
What are the key properties of 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one?
6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 495.97 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 80534145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).