3-benzyl-6-bromo-1,3-benzoxazol-2-one

C14H10BrNO2 — CID 838494

IUPAC3-benzyl-6-bromo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1Cc1ccccc1
InChIInChI=1S/C14H10BrNO2/c15-11-6-7-12-13(8-11)18-14(17)16(12)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyJIHQJSPYQCOLLN-UHFFFAOYSA-N
MW304.14 g/mol
LogP3.41
Rot. Bonds2

About 3-benzyl-6-bromo-1,3-benzoxazol-2-one

3-benzyl-6-bromo-1,3-benzoxazol-2-one (PubChem CID 838494) has the molecular formula C14H10BrNO2 and a molecular weight of 304.14 g/mol. Its IUPAC name is 3-benzyl-6-bromo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-benzyl-6-bromo-1,3-benzoxazol-2-one
PubChem CID838494
Molecular FormulaC14H10BrNO2
Molecular Weight304.14 g/mol
Exact Mass302.99
IUPAC Name3-benzyl-6-bromo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1Cc1ccccc1
InChIInChI=1S/C14H10BrNO2/c15-11-6-7-12-13(8-11)18-14(17)16(12)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyJIHQJSPYQCOLLN-UHFFFAOYSA-N
XLogP3.41
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-bromo-1,3-benzoxazol-2-one?
The IUPAC name of 3-benzyl-6-bromo-1,3-benzoxazol-2-one (CID 838494) is 3-benzyl-6-bromo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-benzyl-6-bromo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-benzyl-6-bromo-1,3-benzoxazol-2-one is O=c1oc2cc(Br)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-bromo-1,3-benzoxazol-2-one?
The InChIKey is JIHQJSPYQCOLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2/c15-11-6-7-12-13(8-11)18-14(17)16(12)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 3-benzyl-6-bromo-1,3-benzoxazol-2-one?
3-benzyl-6-bromo-1,3-benzoxazol-2-one has a molecular weight of 304.14 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-bromo-1,3-benzoxazol-2-one is sourced from PubChem (CID 838494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).