2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one

C16H20BrNO2 — CID 67478832

IUPAC2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(Br)ccc1N1CCC2(CCC(O)CC2)C1=O
InChIInChI=1S/C16H20BrNO2/c1-11-10-12(17)2-3-14(11)18-9-8-16(15(18)20)6-4-13(19)5-7-16/h2-3,10,13,19H,4-9H2,1H3
InChIKeyRTNAATLMDFNVRU-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.42
Rot. Bonds1

About 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one

2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one (PubChem CID 67478832) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one
PubChem CID67478832
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(Br)ccc1N1CCC2(CCC(O)CC2)C1=O
InChIInChI=1S/C16H20BrNO2/c1-11-10-12(17)2-3-14(11)18-9-8-16(15(18)20)6-4-13(19)5-7-16/h2-3,10,13,19H,4-9H2,1H3
InChIKeyRTNAATLMDFNVRU-UHFFFAOYSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-4-fluoro-5-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one
CID 122672633
2-(4-bromo-2-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 67479314
8-hydroxy-2-(4-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911976
8-hydroxy-2-(4-propan-2-ylphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911982
2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2-azaspiro[4.5]decan-1-one
CID 54597066
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one
CID 117023634
1-(4-bromo-2-methylphenyl)piperazine-2,3-dione
CID 117026260
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
(3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
CID 92991155
2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234703
2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 46223711

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one (CID 67478832) is 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one is Cc1cc(Br)ccc1N1CCC2(CCC(O)CC2)C1=O.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one?
The InChIKey is RTNAATLMDFNVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-11-10-12(17)2-3-14(11)18-9-8-16(15(18)20)6-4-13(19)5-7-16/h2-3,10,13,19H,4-9H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one?
2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one has a molecular weight of 338.25 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 67478832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).