3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine

C15H12BrNO3 — CID 116837297

IUPAC3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrc1ccc2c(c1)NC(c1ccc3c(c1)OCO3)CO2
InChIInChI=1S/C15H12BrNO3/c16-10-2-4-13-11(6-10)17-12(7-18-13)9-1-3-14-15(5-9)20-8-19-14/h1-6,12,17H,7-8H2
InChIKeyZOTMSEOMWIDLNJ-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.72
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine

3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116837297) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116837297
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrc1ccc2c(c1)NC(c1ccc3c(c1)OCO3)CO2
InChIInChI=1S/C15H12BrNO3/c16-10-2-4-13-11(6-10)17-12(7-18-13)9-1-3-14-15(5-9)20-8-19-14/h1-6,12,17H,7-8H2
InChIKeyZOTMSEOMWIDLNJ-UHFFFAOYSA-N
XLogP3.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-(3,4-dimethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837284
6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837282
3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
CID 116837310
6-bromo-3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837314
(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94977042
6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116837330
(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 96544534
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
CID 84634836
3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrazolidine
CID 71650916
2-(1,3-benzodioxol-5-yl)piperazine
CID 2771771
7-chloro-3-(4-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 101467782

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine (CID 116837297) is 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine is Brc1ccc2c(c1)NC(c1ccc3c(c1)OCO3)CO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ZOTMSEOMWIDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-10-2-4-13-11(6-10)17-12(7-18-13)9-1-3-14-15(5-9)20-8-19-14/h1-6,12,17H,7-8H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine?
3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 334.17 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116837297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).