2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one

C15H8BrNO4 — CID 155933599

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc3c(cc2Br)OCO3)nc2ccccc12
InChIInChI=1S/C15H8BrNO4/c16-10-6-13-12(19-7-20-13)5-9(10)14-17-11-4-2-1-3-8(11)15(18)21-14/h1-6H,7H2
InChIKeyBPFGLOVXVBWJHO-UHFFFAOYSA-N
MW346.14 g/mol
LogP3.35
Rot. Bonds1

About 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one

2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one (PubChem CID 155933599) has the molecular formula C15H8BrNO4 and a molecular weight of 346.14 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one
PubChem CID155933599
Molecular FormulaC15H8BrNO4
Molecular Weight346.14 g/mol
Exact Mass344.96
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc3c(cc2Br)OCO3)nc2ccccc12
InChIInChI=1S/C15H8BrNO4/c16-10-6-13-12(19-7-20-13)5-9(10)14-17-11-4-2-1-3-8(11)15(18)21-14/h1-6H,7H2
InChIKeyBPFGLOVXVBWJHO-UHFFFAOYSA-N
XLogP3.35
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one
CID 9035164
2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole
CID 46089076
CID 68568728
CID 68568728
2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
CID 4214551
2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 46089083
2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
CID 156672413
2-(3,4-dichlorophenyl)-3,1-benzoxazin-4-one
CID 625977
2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one
CID 57362272
2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
CID 25400536
6-bromo-2-(2-fluorophenyl)-3,1-benzoxazin-4-one
CID 132786054
6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole
CID 46089152

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one (CID 155933599) is 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one is O=c1oc(-c2cc3c(cc2Br)OCO3)nc2ccccc12.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one?
The InChIKey is BPFGLOVXVBWJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO4/c16-10-6-13-12(19-7-20-13)5-9(10)14-17-11-4-2-1-3-8(11)15(18)21-14/h1-6H,7H2.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one?
2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one has a molecular weight of 346.14 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 155933599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).