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

C13H10BrNO3S — CID 107964195

IUPAC6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3csc(Br)c3)cc2N1
InChIInChI=1S/C13H10BrNO3S/c14-11-4-8(6-19-11)13(17)7-1-2-10-9(3-7)15-12(16)5-18-10/h1-4,6,13,17H,5H2,(H,15,16)
InChIKeyYLTPWIJSAYTEBG-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.92
Rot. Bonds2

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

6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 107964195) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
PubChem CID107964195
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3csc(Br)c3)cc2N1
InChIInChI=1S/C13H10BrNO3S/c14-11-4-8(6-19-11)13(17)7-1-2-10-9(3-7)15-12(16)5-18-10/h1-4,6,13,17H,5H2,(H,15,16)
InChIKeyYLTPWIJSAYTEBG-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.92
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-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 80537711
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
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-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 114021023
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-[(5-ethylfuran-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 79096366
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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one (CID 107964195) is 6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(O)c3csc(Br)c3)cc2N1.
What is the InChIKey of 6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YLTPWIJSAYTEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c14-11-4-8(6-19-11)13(17)7-1-2-10-9(3-7)15-12(16)5-18-10/h1-4,6,13,17H,5H2,(H,15,16).
What are the key properties of 6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 340.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107964195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).