3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione

C17H20BrNO3 — CID 77256763

IUPAC3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1Br)C2=O
InChIInChI=1S/C17H20BrNO3/c1-10-3-4-13(18)12(9-10)14-15(20)17(19-16(14)21)7-5-11(22-2)6-8-17/h3-4,9,11,14H,5-8H2,1-2H3,(H,19,21)
InChIKeyLEOXEWMBJYPSSI-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.87
Rot. Bonds2

About 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione

3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 77256763) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
PubChem CID77256763
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1Br)C2=O
InChIInChI=1S/C17H20BrNO3/c1-10-3-4-13(18)12(9-10)14-15(20)17(19-16(14)21)7-5-11(22-2)6-8-17/h3-4,9,11,14H,5-8H2,1-2H3,(H,19,21)
InChIKeyLEOXEWMBJYPSSI-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.87
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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Related Compounds

3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
CID 91082578
3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 77242693
3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 91599739
ethyl 8-methoxy-2,4-dioxo-1-azaspiro[4.5]decane-3-carboxylate
CID 123163602
3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
CID 67439161
3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 70891070
3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 169451318
8-[(E)-prop-1-enoxy]-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]decane-2,4-dione
CID 141228401
CID 58197516
CID 58197516
3-(3-bromo-2,6-dimethylphenyl)-1-azaspiro[4.5]decane-2,4-dione
CID 90735471
8-methoxy-3-(5-methyl-3-phenylpyrazol-1-yl)-1-azaspiro[4.5]decane-2,4-dione
CID 90903261
ethyl 3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-ene-4-carboxylate
CID 142775888

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione (CID 77256763) is 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione is COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1Br)C2=O.
What is the InChIKey of 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is LEOXEWMBJYPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-10-3-4-13(18)12(9-10)14-15(20)17(19-16(14)21)7-5-11(22-2)6-8-17/h3-4,9,11,14H,5-8H2,1-2H3,(H,19,21).
What are the key properties of 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 366.26 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 77256763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).