(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate

C10H11NO7S — CID 146472626

IUPAC(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1COc2cccc([N+](=O)[O-])c2O1
InChIInChI=1S/C10H11NO7S/c1-19(14,15)17-6-7-5-16-9-4-2-3-8(11(12)13)10(9)18-7/h2-4,7H,5-6H2,1H3
InChIKeyUVBJXRAPJOPSJL-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.71
Rot. Bonds4

About (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate

(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate (PubChem CID 146472626) has the molecular formula C10H11NO7S and a molecular weight of 289.26 g/mol. Its IUPAC name is (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
PubChem CID146472626
Molecular FormulaC10H11NO7S
Molecular Weight289.26 g/mol
Exact Mass289.03
IUPAC Name(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1COc2cccc([N+](=O)[O-])c2O1
InChIInChI=1S/C10H11NO7S/c1-19(14,15)17-6-7-5-16-9-4-2-3-8(11(12)13)10(9)18-7/h2-4,7H,5-6H2,1H3
InChIKeyUVBJXRAPJOPSJL-UHFFFAOYSA-N
XLogP0.71
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate?
The IUPAC name of (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate (CID 146472626) is (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate?
The canonical SMILES for (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate is CS(=O)(=O)OCC1COc2cccc([N+](=O)[O-])c2O1.
What is the InChIKey of (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate?
The InChIKey is UVBJXRAPJOPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO7S/c1-19(14,15)17-6-7-5-16-9-4-2-3-8(11(12)13)10(9)18-7/h2-4,7H,5-6H2,1H3.
What are the key properties of (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate?
(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate has a molecular weight of 289.26 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 146472626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).