8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine

C12H16BrNO2 — CID 81496941

IUPAC8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)OCC1CNc2cccc(Br)c2O1
InChIInChI=1S/C12H16BrNO2/c1-8(2)15-7-9-6-14-11-5-3-4-10(13)12(11)16-9/h3-5,8-9,14H,6-7H2,1-2H3
InChIKeyGOLIJJNYOQIKTJ-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.05
Rot. Bonds3

About 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine

8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 81496941) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID81496941
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)OCC1CNc2cccc(Br)c2O1
InChIInChI=1S/C12H16BrNO2/c1-8(2)15-7-9-6-14-11-5-3-4-10(13)12(11)16-9/h3-5,8-9,14H,6-7H2,1-2H3
InChIKeyGOLIJJNYOQIKTJ-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 81496941) is 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine is CC(C)OCC1CNc2cccc(Br)c2O1.
What is the InChIKey of 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is GOLIJJNYOQIKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(2)15-7-9-6-14-11-5-3-4-10(13)12(11)16-9/h3-5,8-9,14H,6-7H2,1-2H3.
What are the key properties of 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine?
8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 286.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 81496941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).