6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

C13H10BrNO3S — CID 63796801

IUPAC6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3sccc3Br)ccc21
InChIInChI=1S/C13H10BrNO3S/c1-15-9-3-2-7(6-10(9)18-13(15)17)11(16)12-8(14)4-5-19-12/h2-6,11,16H,1H3
InChIKeyUKOHLFDOLQHSEB-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.04
Rot. Bonds2

About 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 63796801) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID63796801
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3sccc3Br)ccc21
InChIInChI=1S/C13H10BrNO3S/c1-15-9-3-2-7(6-10(9)18-13(15)17)11(16)12-8(14)4-5-19-12/h2-6,11,16H,1H3
InChIKeyUKOHLFDOLQHSEB-UHFFFAOYSA-N
XLogP3.04
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (CID 63796801) is 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(O)c3sccc3Br)ccc21.
What is the InChIKey of 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is UKOHLFDOLQHSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c1-15-9-3-2-7(6-10(9)18-13(15)17)11(16)12-8(14)4-5-19-12/h2-6,11,16H,1H3.
What are the key properties of 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 340.20 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 63796801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).