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

C12H16N4O2 — CID 82148319

IUPAC2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile
SMILESC=CCN1CCC2(CC1)NC(=O)N(CC#N)C2=O
InChIInChI=1S/C12H16N4O2/c1-2-6-15-7-3-12(4-8-15)10(17)16(9-5-13)11(18)14-12/h2H,1,3-4,6-9H2,(H,14,18)
InChIKeyCREFGYIALSONLF-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.08
Rot. Bonds3

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

2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile (PubChem CID 82148319) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile
PubChem CID82148319
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile
SMILESC=CCN1CCC2(CC1)NC(=O)N(CC#N)C2=O
InChIInChI=1S/C12H16N4O2/c1-2-6-15-7-3-12(4-8-15)10(17)16(9-5-13)11(18)14-12/h2H,1,3-4,6-9H2,(H,14,18)
InChIKeyCREFGYIALSONLF-UHFFFAOYSA-N
XLogP0.08
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.08
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-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile?
The IUPAC name of 2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile (CID 82148319) is 2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile.
What is the SMILES notation for 2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile?
The canonical SMILES for 2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile is C=CCN1CCC2(CC1)NC(=O)N(CC#N)C2=O.
What is the InChIKey of 2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile?
The InChIKey is CREFGYIALSONLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-6-15-7-3-12(4-8-15)10(17)16(9-5-13)11(18)14-12/h2H,1,3-4,6-9H2,(H,14,18).
What are the key properties of 2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile?
2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile has a molecular weight of 248.29 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile is sourced from PubChem (CID 82148319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).