methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate

C14H23NO2 — CID 130316980

IUPACmethyl 2-(2-cyanoethyl)cyclononane-1-carboxylate
SMILESCOC(=O)C1CCCCCCCC1CCC#N
InChIInChI=1S/C14H23NO2/c1-17-14(16)13-10-6-4-2-3-5-8-12(13)9-7-11-15/h12-13H,2-10H2,1H3
InChIKeyBNNASMPJFAWXBK-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.44
Rot. Bonds3

About methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate

methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate (PubChem CID 130316980) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-cyanoethyl)cyclononane-1-carboxylate
PubChem CID130316980
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 2-(2-cyanoethyl)cyclononane-1-carboxylate
SMILESCOC(=O)C1CCCCCCCC1CCC#N
InChIInChI=1S/C14H23NO2/c1-17-14(16)13-10-6-4-2-3-5-8-12(13)9-7-11-15/h12-13H,2-10H2,1H3
InChIKeyBNNASMPJFAWXBK-UHFFFAOYSA-N
XLogP3.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(2-cyanoethyl)cyclononane-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 2-(2-cyanoethyl)cyclononane-1-carboxylate?
The IUPAC name of methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate (CID 130316980) is methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate.
What is the SMILES notation for methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate?
The canonical SMILES for methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate is COC(=O)C1CCCCCCCC1CCC#N.
What is the InChIKey of methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate?
The InChIKey is BNNASMPJFAWXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-17-14(16)13-10-6-4-2-3-5-8-12(13)9-7-11-15/h12-13H,2-10H2,1H3.
What are the key properties of methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate?
methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate is sourced from PubChem (CID 130316980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).