1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one

C13H13Cl2NO3 — CID 10780669

IUPAC1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one
SMILESCOC1=CC(=O)C=CC12CCCN=C2C(=O)C(Cl)Cl
InChIInChI=1S/C13H13Cl2NO3/c1-19-9-7-8(17)3-5-13(9)4-2-6-16-11(13)10(18)12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyPVHCULDXRWALFW-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.25
Rot. Bonds3

About 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one

1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one (PubChem CID 10780669) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one.

Molecular Properties

Compound Name1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one
PubChem CID10780669
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one
SMILESCOC1=CC(=O)C=CC12CCCN=C2C(=O)C(Cl)Cl
InChIInChI=1S/C13H13Cl2NO3/c1-19-9-7-8(17)3-5-13(9)4-2-6-16-11(13)10(18)12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyPVHCULDXRWALFW-UHFFFAOYSA-N
XLogP2.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one?
The IUPAC name of 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one (CID 10780669) is 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one.
What is the SMILES notation for 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one?
The canonical SMILES for 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one is COC1=CC(=O)C=CC12CCCN=C2C(=O)C(Cl)Cl.
What is the InChIKey of 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one?
The InChIKey is PVHCULDXRWALFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-19-9-7-8(17)3-5-13(9)4-2-6-16-11(13)10(18)12(14)15/h3,5,7,12H,2,4,6H2,1H3.
What are the key properties of 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one?
1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one has a molecular weight of 302.16 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichloroacetyl)-11-methoxy-2-azaspiro[5.5]undeca-1,7,10-trien-9-one is sourced from PubChem (CID 10780669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).