8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione

C16H18BrNO2 — CID 2826328

IUPAC8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione
SMILESCc1cc(N2C(=O)CC3(CCCC3)CC2=O)ccc1Br
InChIInChI=1S/C16H18BrNO2/c1-11-8-12(4-5-13(11)17)18-14(19)9-16(10-15(18)20)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyNXWDTVZWGXECDV-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.97
Rot. Bonds1

About 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione

8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 2826328) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione
PubChem CID2826328
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione
SMILESCc1cc(N2C(=O)CC3(CCCC3)CC2=O)ccc1Br
InChIInChI=1S/C16H18BrNO2/c1-11-8-12(4-5-13(11)17)18-14(19)9-16(10-15(18)20)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyNXWDTVZWGXECDV-UHFFFAOYSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione (CID 2826328) is 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione is Cc1cc(N2C(=O)CC3(CCCC3)CC2=O)ccc1Br.
What is the InChIKey of 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is NXWDTVZWGXECDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11-8-12(4-5-13(11)17)18-14(19)9-16(10-15(18)20)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione?
8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 336.23 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-3-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 2826328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).