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

C13H14N2O5 — CID 4036780

IUPAC1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCC(C)([N+](=O)[O-])CO2)c2ccccc21
InChIInChI=1S/C13H14N2O5/c1-12(15(17)18)7-19-13(20-8-12)9-5-3-4-6-10(9)14(2)11(13)16/h3-6H,7-8H2,1-2H3
InChIKeyNAWXMKLQYPGUBU-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.90
Rot. Bonds1

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

1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 4036780) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID4036780
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCC(C)([N+](=O)[O-])CO2)c2ccccc21
InChIInChI=1S/C13H14N2O5/c1-12(15(17)18)7-19-13(20-8-12)9-5-3-4-6-10(9)14(2)11(13)16/h3-6H,7-8H2,1-2H3
InChIKeyNAWXMKLQYPGUBU-UHFFFAOYSA-N
XLogP0.90
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.90
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one (CID 4036780) is 1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one is CN1C(=O)C2(OCC(C)([N+](=O)[O-])CO2)c2ccccc21.
What is the InChIKey of 1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is NAWXMKLQYPGUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-12(15(17)18)7-19-13(20-8-12)9-5-3-4-6-10(9)14(2)11(13)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 278.26 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 4036780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).