6-bromo-3,4-dihydro-1,3-benzoxazin-2-one

C8H6BrNO2 — CID 45480466

IUPAC6-bromo-3,4-dihydro-1,3-benzoxazin-2-one
SMILESO=C1NCc2cc(Br)ccc2O1
InChIInChI=1S/C8H6BrNO2/c9-6-1-2-7-5(3-6)4-10-8(11)12-7/h1-3H,4H2,(H,10,11)
InChIKeyGUBFXJAFQXKEIT-UHFFFAOYSA-N
MW228.04 g/mol
LogP2.05
Rot. Bonds

About 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one

6-bromo-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 45480466) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-1,3-benzoxazin-2-one
PubChem CID45480466
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name6-bromo-3,4-dihydro-1,3-benzoxazin-2-one
SMILESO=C1NCc2cc(Br)ccc2O1
InChIInChI=1S/C8H6BrNO2/c9-6-1-2-7-5(3-6)4-10-8(11)12-7/h1-3H,4H2,(H,10,11)
InChIKeyGUBFXJAFQXKEIT-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one?
The IUPAC name of 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one (CID 45480466) is 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one?
The canonical SMILES for 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one is O=C1NCc2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one?
The InChIKey is GUBFXJAFQXKEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c9-6-1-2-7-5(3-6)4-10-8(11)12-7/h1-3H,4H2,(H,10,11).
What are the key properties of 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one?
6-bromo-3,4-dihydro-1,3-benzoxazin-2-one has a molecular weight of 228.04 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 45480466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).