[3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate

C11H16N2O2 — CID 174906005

IUPAC[3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C#N)=C1CN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C11H16N2O2/c1-8(5-12)9-6-13(7-9)15-10(14)11(2,3)4/h6-7H2,1-4H3
InChIKeySQNYACPMWWDCNH-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.65
Rot. Bonds1

About [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate

[3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174906005) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174906005
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name[3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C#N)=C1CN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C11H16N2O2/c1-8(5-12)9-6-13(7-9)15-10(14)11(2,3)4/h6-7H2,1-4H3
InChIKeySQNYACPMWWDCNH-UHFFFAOYSA-N
XLogP1.65
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate (CID 174906005) is [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate is CC(C#N)=C1CN(OC(=O)C(C)(C)C)C1.
What is the InChIKey of [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is SQNYACPMWWDCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(5-12)9-6-13(7-9)15-10(14)11(2,3)4/h6-7H2,1-4H3.
What are the key properties of [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate?
[3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 208.26 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-cyanoethylidene)azetidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174906005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).