3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione

C16H17Cl2NO3 — CID 59781470

IUPAC3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(Cl)cc(C)c1C1(Cl)C(=O)NC2(CCOCC2)C1=O
InChIInChI=1S/C16H17Cl2NO3/c1-9-7-11(17)8-10(2)12(9)16(18)13(20)15(19-14(16)21)3-5-22-6-4-15/h7-8H,3-6H2,1-2H3,(H,19,21)
InChIKeyVSRKEUFECSQCFN-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.64
Rot. Bonds1

About 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione

3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 59781470) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione
PubChem CID59781470
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(Cl)cc(C)c1C1(Cl)C(=O)NC2(CCOCC2)C1=O
InChIInChI=1S/C16H17Cl2NO3/c1-9-7-11(17)8-10(2)12(9)16(18)13(20)15(19-14(16)21)3-5-22-6-4-15/h7-8H,3-6H2,1-2H3,(H,19,21)
InChIKeyVSRKEUFECSQCFN-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione (CID 59781470) is 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione is Cc1cc(Cl)cc(C)c1C1(Cl)C(=O)NC2(CCOCC2)C1=O.
What is the InChIKey of 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is VSRKEUFECSQCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-9-7-11(17)8-10(2)12(9)16(18)13(20)15(19-14(16)21)3-5-22-6-4-15/h7-8H,3-6H2,1-2H3,(H,19,21).
What are the key properties of 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 342.22 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-chloro-2,6-dimethylphenyl)-8-oxa-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 59781470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).