3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile

C15H16N4O2 — CID 62850026

IUPAC3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)NC3(CCNCC3)C2=O)c1
InChIInChI=1S/C15H16N4O2/c16-9-11-2-1-3-12(8-11)10-19-13(20)15(18-14(19)21)4-6-17-7-5-15/h1-3,8,17H,4-7,10H2,(H,18,21)
InChIKeyIOYRVXBWEBIRTA-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.73
Rot. Bonds2

About 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile

3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile (PubChem CID 62850026) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
PubChem CID62850026
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)NC3(CCNCC3)C2=O)c1
InChIInChI=1S/C15H16N4O2/c16-9-11-2-1-3-12(8-11)10-19-13(20)15(18-14(19)21)4-6-17-7-5-15/h1-3,8,17H,4-7,10H2,(H,18,21)
InChIKeyIOYRVXBWEBIRTA-UHFFFAOYSA-N
XLogP0.73
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 82148682
3-[(4,4-dicyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 60619510
3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 24693226
3-[[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7618742
3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 60976545
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693
3-[(3-bromophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47094861
3-[(3-chlorophenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 2527738
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850
3-[1-[(3-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 51106033
3-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 68626194
3-[(3,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane
CID 143811885

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile (CID 62850026) is 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile is N#Cc1cccc(CN2C(=O)NC3(CCNCC3)C2=O)c1.
What is the InChIKey of 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
The InChIKey is IOYRVXBWEBIRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c16-9-11-2-1-3-12(8-11)10-19-13(20)15(18-14(19)21)4-6-17-7-5-15/h1-3,8,17H,4-7,10H2,(H,18,21).
What are the key properties of 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile has a molecular weight of 284.32 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 62850026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).