6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one

C13H9Br2NO3S — CID 80537711

IUPAC6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3cc(Br)c(Br)s3)cc2N1
InChIInChI=1S/C13H9Br2NO3S/c14-7-4-10(20-13(7)15)12(18)6-1-2-9-8(3-6)16-11(17)5-19-9/h1-4,12,18H,5H2,(H,16,17)
InChIKeyWLZDOKGRYZYPQE-UHFFFAOYSA-N
MW419.09 g/mol
LogP3.69
Rot. Bonds2

About 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one

6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 80537711) has the molecular formula C13H9Br2NO3S and a molecular weight of 419.09 g/mol. Its IUPAC name is 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
PubChem CID80537711
Molecular FormulaC13H9Br2NO3S
Molecular Weight419.09 g/mol
Exact Mass416.87
IUPAC Name6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3cc(Br)c(Br)s3)cc2N1
InChIInChI=1S/C13H9Br2NO3S/c14-7-4-10(20-13(7)15)12(18)6-1-2-9-8(3-6)16-11(17)5-19-9/h1-4,12,18H,5H2,(H,16,17)
InChIKeyWLZDOKGRYZYPQE-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.09
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-bromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 63797489
6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 107964195
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
6-[(5-ethylfuran-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 79096366
6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 114992868
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[hydroxy-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082603
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 171868946

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one (CID 80537711) is 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(O)c3cc(Br)c(Br)s3)cc2N1.
What is the InChIKey of 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WLZDOKGRYZYPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO3S/c14-7-4-10(20-13(7)15)12(18)6-1-2-9-8(3-6)16-11(17)5-19-9/h1-4,12,18H,5H2,(H,16,17).
What are the key properties of 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 419.09 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 80537711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).