2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione

C16H18BrNO3 — CID 17477501

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCOc1ccc(CN2C(=O)CC3(CCCC3)C2=O)cc1Br
InChIInChI=1S/C16H18BrNO3/c1-21-13-5-4-11(8-12(13)17)10-18-14(19)9-16(15(18)20)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyDNQQUUCGFBKPOM-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.28
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 17477501) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID17477501
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCOc1ccc(CN2C(=O)CC3(CCCC3)C2=O)cc1Br
InChIInChI=1S/C16H18BrNO3/c1-21-13-5-4-11(8-12(13)17)10-18-14(19)9-16(15(18)20)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyDNQQUUCGFBKPOM-UHFFFAOYSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluorophenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 11507200
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 9285187
1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one
CID 65284291
(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)methyl-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9235710
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-azaspiro[4.5]decane-1,3-dione
CID 47011702
3-[(3-methoxy-4-methylphenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 100677498
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylimidazolidine-2,4,5-trione
CID 8627201
1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one
CID 79783159
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 64872857
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 17477501) is 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione is COc1ccc(CN2C(=O)CC3(CCCC3)C2=O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is DNQQUUCGFBKPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-21-13-5-4-11(8-12(13)17)10-18-14(19)9-16(15(18)20)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 352.23 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 17477501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).