5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one

C12H12N2O5 — CID 2972737

IUPAC5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESCC1([N+](=O)[O-])COC2(OC1)C(=O)Nc1ccccc12
InChIInChI=1S/C12H12N2O5/c1-11(14(16)17)6-18-12(19-7-11)8-4-2-3-5-9(8)13-10(12)15/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyONKBAMLOIQUFGR-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.87
Rot. Bonds1

About 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one

5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one (PubChem CID 2972737) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one
PubChem CID2972737
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESCC1([N+](=O)[O-])COC2(OC1)C(=O)Nc1ccccc12
InChIInChI=1S/C12H12N2O5/c1-11(14(16)17)6-18-12(19-7-11)8-4-2-3-5-9(8)13-10(12)15/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyONKBAMLOIQUFGR-UHFFFAOYSA-N
XLogP0.87
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

trispiro[indole-3,2'-[1,3]dioxane-5',5''-[1,3]dioxane-2'',3'''-indole]-2,2'''(1H,1'''H)-dione
CID 644733
5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 583365
4-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 2921040
Spiro(1,3-dioxolane-2,3'-(3H)indol)-2'(1'H)-one
CID 281156
5,5-dimethylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 609514
5'-fluorospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one
CID 2856422
5-(hydroxymethyl)-7'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 5295811
5-(Hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-indoline]-8-one
CID 17380042
5-Ethyl-5-methylspiro[1,3-dioxane-2,3'-indoline]-8-one
CID 577292
spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 653687
1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 4036780
5'-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 2987227

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The IUPAC name of 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one (CID 2972737) is 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The canonical SMILES for 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one is CC1([N+](=O)[O-])COC2(OC1)C(=O)Nc1ccccc12.
What is the InChIKey of 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The InChIKey is ONKBAMLOIQUFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-11(14(16)17)6-18-12(19-7-11)8-4-2-3-5-9(8)13-10(12)15/h2-5H,6-7H2,1H3,(H,13,15).
What are the key properties of 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one has a molecular weight of 264.24 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-nitrospiro[1,3-dioxane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 2972737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).