2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride

C9H12ClNO2 — CID 15052

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride
SMILES[Cl-].[NH3+]CC1COc2ccccc2O1
InChIInChI=1S/C9H11NO2.ClH/c10-5-7-6-11-8-3-1-2-4-9(8)12-7;/h1-4,7H,5-6,10H2;1H
InChIKeyQIPSWJFYYUTYHX-UHFFFAOYSA-N
MW201.65 g/mol
LogP-2.93
Rot. Bonds1

About 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride

2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride (PubChem CID 15052) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride
PubChem CID15052
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride
SMILES[Cl-].[NH3+]CC1COc2ccccc2O1
InChIInChI=1S/C9H11NO2.ClH/c10-5-7-6-11-8-3-1-2-4-9(8)12-7;/h1-4,7H,5-6,10H2;1H
InChIKeyQIPSWJFYYUTYHX-UHFFFAOYSA-N
XLogP-2.93
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 5-2.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride (CID 15052) is 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride is [Cl-].[NH3+]CC1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride?
The InChIKey is QIPSWJFYYUTYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c10-5-7-6-11-8-3-1-2-4-9(8)12-7;/h1-4,7H,5-6,10H2;1H.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride?
2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride has a molecular weight of 201.65 g/mol, XLogP of -2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethylazanium chloride is sourced from PubChem (CID 15052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).