8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C13H20N2O2 — CID 12681762

IUPAC8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESC=CCN(C)C1(C#N)CCC2(CC1)OCCO2
InChIInChI=1S/C13H20N2O2/c1-3-8-15(2)12(11-14)4-6-13(7-5-12)16-9-10-17-13/h3H,1,4-10H2,2H3
InChIKeyRKNSAYNQULRRHJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.68
Rot. Bonds3

About 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 12681762) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID12681762
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESC=CCN(C)C1(C#N)CCC2(CC1)OCCO2
InChIInChI=1S/C13H20N2O2/c1-3-8-15(2)12(11-14)4-6-13(7-5-12)16-9-10-17-13/h3H,1,4-10H2,2H3
InChIKeyRKNSAYNQULRRHJ-UHFFFAOYSA-N
XLogP1.68
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 12681762) is 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is C=CCN(C)C1(C#N)CCC2(CC1)OCCO2.
What is the InChIKey of 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is RKNSAYNQULRRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-8-15(2)12(11-14)4-6-13(7-5-12)16-9-10-17-13/h3H,1,4-10H2,2H3.
What are the key properties of 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 236.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[methyl(prop-2-enyl)amino]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 12681762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).