2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

C16H20N2O2 — CID 162442103

IUPAC2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C1CCC1)C2
InChIInChI=1S/C16H20N2O2/c1-15(2)8-16(6-12(7-17)13(15)19)9-18(10-16)14(20)11-4-3-5-11/h6,11H,3-5,8-10H2,1-2H3
InChIKeySRGDTDWSIVFZLI-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.06
Rot. Bonds1

About 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162442103) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID162442103
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C1CCC1)C2
InChIInChI=1S/C16H20N2O2/c1-15(2)8-16(6-12(7-17)13(15)19)9-18(10-16)14(20)11-4-3-5-11/h6,11H,3-5,8-10H2,1-2H3
InChIKeySRGDTDWSIVFZLI-UHFFFAOYSA-N
XLogP2.06
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162442103) is 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C1CCC1)C2.
What is the InChIKey of 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is SRGDTDWSIVFZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-15(2)8-16(6-12(7-17)13(15)19)9-18(10-16)14(20)11-4-3-5-11/h6,11H,3-5,8-10H2,1-2H3.
What are the key properties of 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162442103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).