3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one

C15H12BrNO2 — CID 175073053

IUPAC3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one
SMILESO=C1Oc2ccccc2N(Br)C1Cc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-17-12-8-4-5-9-14(12)19-15(18)13(17)10-11-6-2-1-3-7-11/h1-9,13H,10H2
InChIKeyHHMBKBUISMUAIA-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.33
Rot. Bonds2

About 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one

3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one (PubChem CID 175073053) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one
PubChem CID175073053
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one
SMILESO=C1Oc2ccccc2N(Br)C1Cc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-17-12-8-4-5-9-14(12)19-15(18)13(17)10-11-6-2-1-3-7-11/h1-9,13H,10H2
InChIKeyHHMBKBUISMUAIA-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one?
The IUPAC name of 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one (CID 175073053) is 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one is O=C1Oc2ccccc2N(Br)C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one?
The InChIKey is HHMBKBUISMUAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-17-12-8-4-5-9-14(12)19-15(18)13(17)10-11-6-2-1-3-7-11/h1-9,13H,10H2.
What are the key properties of 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one?
3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one has a molecular weight of 318.17 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-bromo-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 175073053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).