2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile

C13H18N4O2 — CID 82148331

IUPAC2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
SMILESC=C(C)CN1CCC2(CC1)NC(=O)N(CC#N)C2=O
InChIInChI=1S/C13H18N4O2/c1-10(2)9-16-6-3-13(4-7-16)11(18)17(8-5-14)12(19)15-13/h1,3-4,6-9H2,2H3,(H,15,19)
InChIKeyRXVUKSGPCLHROY-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.47
Rot. Bonds3

About 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile

2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile (PubChem CID 82148331) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
PubChem CID82148331
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
SMILESC=C(C)CN1CCC2(CC1)NC(=O)N(CC#N)C2=O
InChIInChI=1S/C13H18N4O2/c1-10(2)9-16-6-3-13(4-7-16)11(18)17(8-5-14)12(19)15-13/h1,3-4,6-9H2,2H3,(H,15,19)
InChIKeyRXVUKSGPCLHROY-UHFFFAOYSA-N
XLogP0.47
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
The IUPAC name of 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile (CID 82148331) is 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile.
What is the SMILES notation for 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
The canonical SMILES for 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile is C=C(C)CN1CCC2(CC1)NC(=O)N(CC#N)C2=O.
What is the InChIKey of 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
The InChIKey is RXVUKSGPCLHROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-10(2)9-16-6-3-13(4-7-16)11(18)17(8-5-14)12(19)15-13/h1,3-4,6-9H2,2H3,(H,15,19).
What are the key properties of 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile has a molecular weight of 262.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile is sourced from PubChem (CID 82148331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).