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

C10H14N2O2 — CID 174764107

IUPAC[3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(=CC#N)C1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)9(13)14-12-6-8(7-12)4-5-11/h4H,6-7H2,1-3H3
InChIKeyBBYMFIRRBOJHGO-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.26
Rot. Bonds1

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

[3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174764107) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is [3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174764107
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name[3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(=CC#N)C1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)9(13)14-12-6-8(7-12)4-5-11/h4H,6-7H2,1-3H3
InChIKeyBBYMFIRRBOJHGO-UHFFFAOYSA-N
XLogP1.26
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.26
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-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate (CID 174764107) is [3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CC(=CC#N)C1.
What is the InChIKey of [3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is BBYMFIRRBOJHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(2,3)9(13)14-12-6-8(7-12)4-5-11/h4H,6-7H2,1-3H3.
What are the key properties of [3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate?
[3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 194.23 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174764107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).