methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate

C9H11NO2 — CID 155321153

IUPACmethyl 2-[3-(cyanomethyl)cyclobutylidene]acetate
SMILESCOC(=O)C=C1CC(CC#N)C1
InChIInChI=1S/C9H11NO2/c1-12-9(11)6-8-4-7(5-8)2-3-10/h6-7H,2,4-5H2,1H3/b8-6-
InChIKeyUKGARCIIBCVONT-VURMDHGXSA-N
MW165.19 g/mol
LogP1.41
Rot. Bonds2

About methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate

methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate (PubChem CID 155321153) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(cyanomethyl)cyclobutylidene]acetate
PubChem CID155321153
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 2-[3-(cyanomethyl)cyclobutylidene]acetate
SMILESCOC(=O)C=C1CC(CC#N)C1
InChIInChI=1S/C9H11NO2/c1-12-9(11)6-8-4-7(5-8)2-3-10/h6-7H,2,4-5H2,1H3/b8-6-
InChIKeyUKGARCIIBCVONT-VURMDHGXSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate?
The IUPAC name of methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate (CID 155321153) is methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate.
What is the SMILES notation for methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate?
The canonical SMILES for methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate is COC(=O)C=C1CC(CC#N)C1.
What is the InChIKey of methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate?
The InChIKey is UKGARCIIBCVONT-VURMDHGXSA-N. The full InChI is InChI=1S/C9H11NO2/c1-12-9(11)6-8-4-7(5-8)2-3-10/h6-7H,2,4-5H2,1H3/b8-6-.
What are the key properties of methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate?
methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate has a molecular weight of 165.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate is sourced from PubChem (CID 155321153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).