5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one

C13H14N2O6 — CID 583365

IUPAC5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCC(CO)([N+](=O)[O-])CO2)c2ccccc21
InChIInChI=1S/C13H14N2O6/c1-14-10-5-3-2-4-9(10)13(11(14)17)20-7-12(6-16,8-21-13)15(18)19/h2-5,16H,6-8H2,1H3
InChIKeyFTDHIAMPZIODPX-UHFFFAOYSA-N
MW294.26 g/mol
LogP-0.13
Rot. Bonds2

About 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one

5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 583365) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID583365
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCC(CO)([N+](=O)[O-])CO2)c2ccccc21
InChIInChI=1S/C13H14N2O6/c1-14-10-5-3-2-4-9(10)13(11(14)17)20-7-12(6-16,8-21-13)15(18)19/h2-5,16H,6-8H2,1H3
InChIKeyFTDHIAMPZIODPX-UHFFFAOYSA-N
XLogP-0.13
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one (CID 583365) is 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one is CN1C(=O)C2(OCC(CO)([N+](=O)[O-])CO2)c2ccccc21.
What is the InChIKey of 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is FTDHIAMPZIODPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-14-10-5-3-2-4-9(10)13(11(14)17)20-7-12(6-16,8-21-13)15(18)19/h2-5,16H,6-8H2,1H3.
What are the key properties of 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 294.26 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 583365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).