3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione

C16H17BrClNO3 — CID 91097242

IUPAC3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C2C(=O)NC3(CCOC(C)C3)C2=O)c(Cl)cc1Br
InChIInChI=1S/C16H17BrClNO3/c1-8-5-10(12(18)6-11(8)17)13-14(20)16(19-15(13)21)3-4-22-9(2)7-16/h5-6,9,13H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyGDIMLYMQMWQFTR-UHFFFAOYSA-N
MW386.67 g/mol
LogP3.13
Rot. Bonds1

About 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione

3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 91097242) has the molecular formula C16H17BrClNO3 and a molecular weight of 386.67 g/mol. Its IUPAC name is 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione
PubChem CID91097242
Molecular FormulaC16H17BrClNO3
Molecular Weight386.67 g/mol
Exact Mass385.01
IUPAC Name3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C2C(=O)NC3(CCOC(C)C3)C2=O)c(Cl)cc1Br
InChIInChI=1S/C16H17BrClNO3/c1-8-5-10(12(18)6-11(8)17)13-14(20)16(19-15(13)21)3-4-22-9(2)7-16/h5-6,9,13H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyGDIMLYMQMWQFTR-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 53.13
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-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione
CID 91132647
3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 70891070
3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
CID 54708504
2-[2-chloro-5-(4-chlorophenyl)phenyl]-11-methyl-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane-1,3-dione
CID 123689759
3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
CID 67439161
3-(3-bromo-2,6-dimethylphenyl)-1-azaspiro[4.5]decane-2,4-dione
CID 90735471
3-(2-chloro-4-methoxyphenyl)-1-azaspiro[4.5]decane-2,4-dione
CID 22327495
3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 77256763
3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
CID 91082578
3-[5-(4-chlorophenyl)-2-methylphenyl]-7-(methoxymethyl)-1-azaspiro[4.5]decane-2,4-dione
CID 123284062
3-(4-bromo-2-chloro-5-methylphenyl)bicyclo[3.1.0]hexane
CID 169256707
3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-1-azaspiro[4.5]decane-2,4-dione
CID 90688550

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione (CID 91097242) is 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione is Cc1cc(C2C(=O)NC3(CCOC(C)C3)C2=O)c(Cl)cc1Br.
What is the InChIKey of 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is GDIMLYMQMWQFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO3/c1-8-5-10(12(18)6-11(8)17)13-14(20)16(19-15(13)21)3-4-22-9(2)7-16/h5-6,9,13H,3-4,7H2,1-2H3,(H,19,21).
What are the key properties of 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 386.67 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91097242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).