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

C13H20N4O3 — CID 82148265

IUPAC3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile
SMILESCC(C#N)CN1C(=O)NC2(CCN(CCO)CC2)C1=O
InChIInChI=1S/C13H20N4O3/c1-10(8-14)9-17-11(19)13(15-12(17)20)2-4-16(5-3-13)6-7-18/h10,18H,2-7,9H2,1H3,(H,15,20)
InChIKeyVFQURPBGPHGUQA-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.48
Rot. Bonds4

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

3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile (PubChem CID 82148265) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile
PubChem CID82148265
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile
SMILESCC(C#N)CN1C(=O)NC2(CCN(CCO)CC2)C1=O
InChIInChI=1S/C13H20N4O3/c1-10(8-14)9-17-11(19)13(15-12(17)20)2-4-16(5-3-13)6-7-18/h10,18H,2-7,9H2,1H3,(H,15,20)
InChIKeyVFQURPBGPHGUQA-UHFFFAOYSA-N
XLogP-0.48
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 82148335
3-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanenitrile
CID 82148651
3-(2-hydroxyethyl)-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82148756
2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 82148052
2-[3-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(2-methylpropyl)acetamide
CID 82148746
5-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid
CID 82149052
2-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148136
3-(2-hydroxyethyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 43509728
3-(2-hydroxyethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 12866
3-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 82148098
8-(2-hydroxyethyl)-3-piperidin-4-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82148600
2-[3-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-methylacetamide
CID 82148824

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile?
The IUPAC name of 3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile (CID 82148265) is 3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile is CC(C#N)CN1C(=O)NC2(CCN(CCO)CC2)C1=O.
What is the InChIKey of 3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile?
The InChIKey is VFQURPBGPHGUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10(8-14)9-17-11(19)13(15-12(17)20)2-4-16(5-3-13)6-7-18/h10,18H,2-7,9H2,1H3,(H,15,20).
What are the key properties of 3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile?
3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile has a molecular weight of 280.33 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 82148265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).