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

C16H15NO3 — CID 115825623

IUPAC2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cccc2c1NCC(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C16H15NO3/c1-10-3-2-4-13-16(10)17-8-15(20-13)11-5-6-12-14(7-11)19-9-18-12/h2-7,15,17H,8-9H2,1H3
InChIKeyLLNLLGHTFIZLBW-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.27
Rot. Bonds1

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

2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 115825623) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID115825623
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cccc2c1NCC(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C16H15NO3/c1-10-3-2-4-13-16(10)17-8-15(20-13)11-5-6-12-14(7-11)19-9-18-12/h2-7,15,17H,8-9H2,1H3
InChIKeyLLNLLGHTFIZLBW-UHFFFAOYSA-N
XLogP3.27
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 115825623) is 2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine is Cc1cccc2c1NCC(c1ccc3c(c1)OCO3)O2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is LLNLLGHTFIZLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-3-2-4-13-16(10)17-8-15(20-13)11-5-6-12-14(7-11)19-9-18-12/h2-7,15,17H,8-9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine?
2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 269.30 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 115825623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).