3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione

C16H17Cl2NO3 — CID 67439161

IUPAC3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
SMILESCOC1CCC2(C1)NC(=O)C(c1c(C)cc(Cl)cc1Cl)C2=O
InChIInChI=1S/C16H17Cl2NO3/c1-8-5-9(17)6-11(18)12(8)13-14(20)16(19-15(13)21)4-3-10(7-16)22-2/h5-6,10,13H,3-4,7H2,1-2H3,(H,19,21)
InChIKeySDDBSEWOXQFNFT-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.02
Rot. Bonds2

About 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione

3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione (PubChem CID 67439161) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
PubChem CID67439161
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
SMILESCOC1CCC2(C1)NC(=O)C(c1c(C)cc(Cl)cc1Cl)C2=O
InChIInChI=1S/C16H17Cl2NO3/c1-8-5-9(17)6-11(18)12(8)13-14(20)16(19-15(13)21)4-3-10(7-16)22-2/h5-6,10,13H,3-4,7H2,1-2H3,(H,19,21)
InChIKeySDDBSEWOXQFNFT-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione (CID 67439161) is 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione is COC1CCC2(C1)NC(=O)C(c1c(C)cc(Cl)cc1Cl)C2=O.
What is the InChIKey of 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione?
The InChIKey is SDDBSEWOXQFNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-8-5-9(17)6-11(18)12(8)13-14(20)16(19-15(13)21)4-3-10(7-16)22-2/h5-6,10,13H,3-4,7H2,1-2H3,(H,19,21).
What are the key properties of 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione?
3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 342.22 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 67439161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).