3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione

C16H19BrN2O2 — CID 70891070

IUPAC3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)NC3(CCNCC3)C2=O)cc1Br
InChIInChI=1S/C16H19BrN2O2/c1-9-7-10(2)12(17)8-11(9)13-14(20)16(19-15(13)21)3-5-18-6-4-16/h7-8,13,18H,3-6H2,1-2H3,(H,19,21)
InChIKeySLTUYZPUXACMMU-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.97
Rot. Bonds1

About 3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione

3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione (PubChem CID 70891070) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
PubChem CID70891070
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)NC3(CCNCC3)C2=O)cc1Br
InChIInChI=1S/C16H19BrN2O2/c1-9-7-10(2)12(17)8-11(9)13-14(20)16(19-15(13)21)3-5-18-6-4-16/h7-8,13,18H,3-6H2,1-2H3,(H,19,21)
InChIKeySLTUYZPUXACMMU-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
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-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione (CID 70891070) is 3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione is Cc1cc(C)c(C2C(=O)NC3(CCNCC3)C2=O)cc1Br.
What is the InChIKey of 3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is SLTUYZPUXACMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-9-7-10(2)12(17)8-11(9)13-14(20)16(19-15(13)21)3-5-18-6-4-16/h7-8,13,18H,3-6H2,1-2H3,(H,19,21).
What are the key properties of 3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione?
3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 351.24 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 70891070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).