methyl 4-(cyanomethylidene)piperidine-1-carboxylate

C9H12N2O2 — CID 90460152

IUPACmethyl 4-(cyanomethylidene)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(=CC#N)CC1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)11-6-3-8(2-5-10)4-7-11/h2H,3-4,6-7H2,1H3
InChIKeyVEMLOELZMCPKJV-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.30
Rot. Bonds

About methyl 4-(cyanomethylidene)piperidine-1-carboxylate

methyl 4-(cyanomethylidene)piperidine-1-carboxylate (PubChem CID 90460152) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 4-(cyanomethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyanomethylidene)piperidine-1-carboxylate
PubChem CID90460152
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 4-(cyanomethylidene)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(=CC#N)CC1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)11-6-3-8(2-5-10)4-7-11/h2H,3-4,6-7H2,1H3
InChIKeyVEMLOELZMCPKJV-UHFFFAOYSA-N
XLogP1.30
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(cyanomethylidene)piperidine-1-carboxylate 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 4-(cyanomethylidene)piperidine-1-carboxylate?
The IUPAC name of methyl 4-(cyanomethylidene)piperidine-1-carboxylate (CID 90460152) is methyl 4-(cyanomethylidene)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(cyanomethylidene)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(cyanomethylidene)piperidine-1-carboxylate is COC(=O)N1CCC(=CC#N)CC1.
What is the InChIKey of methyl 4-(cyanomethylidene)piperidine-1-carboxylate?
The InChIKey is VEMLOELZMCPKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)11-6-3-8(2-5-10)4-7-11/h2H,3-4,6-7H2,1H3.
What are the key properties of methyl 4-(cyanomethylidene)piperidine-1-carboxylate?
methyl 4-(cyanomethylidene)piperidine-1-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 90460152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).