3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one

C15H10BrNO4 — CID 2992132

IUPAC3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H10BrNO4/c16-10-6-14-13(19-8-20-14)5-9(10)7-17-11-3-1-2-4-12(11)21-15(17)18/h1-6H,7-8H2
InChIKeyOBDAXBBIOJJQSE-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.13
Rot. Bonds2

About 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one

3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 2992132) has the molecular formula C15H10BrNO4 and a molecular weight of 348.15 g/mol. Its IUPAC name is 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID2992132
Molecular FormulaC15H10BrNO4
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H10BrNO4/c16-10-6-14-13(19-8-20-14)5-9(10)7-17-11-3-1-2-4-12(11)21-15(17)18/h1-6H,7-8H2
InChIKeyOBDAXBBIOJJQSE-UHFFFAOYSA-N
XLogP3.13
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one (CID 2992132) is 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is OBDAXBBIOJJQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO4/c16-10-6-14-13(19-8-20-14)5-9(10)7-17-11-3-1-2-4-12(11)21-15(17)18/h1-6H,7-8H2.
What are the key properties of 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one?
3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 348.15 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2992132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).