ethyl 3-iminocyclohexane-1-carboxylate

C9H15NO2 — CID 91285528

IUPACethyl 3-iminocyclohexane-1-carboxylate
SMILES[H]/N=C1\CCCC(C(=O)OCC)C1
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7,10H,2-6H2,1H3/b10-8+
InChIKeyITKIBCOFGNKDDY-CSKARUKUSA-N
MW169.22 g/mol
LogP1.76
Rot. Bonds2

About ethyl 3-iminocyclohexane-1-carboxylate

ethyl 3-iminocyclohexane-1-carboxylate (PubChem CID 91285528) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl 3-iminocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-iminocyclohexane-1-carboxylate
PubChem CID91285528
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl 3-iminocyclohexane-1-carboxylate
SMILES[H]/N=C1\CCCC(C(=O)OCC)C1
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7,10H,2-6H2,1H3/b10-8+
InChIKeyITKIBCOFGNKDDY-CSKARUKUSA-N
XLogP1.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 3-iminocyclohexane-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 ethyl 3-iminocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-iminocyclohexane-1-carboxylate (CID 91285528) is ethyl 3-iminocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-iminocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-iminocyclohexane-1-carboxylate is [H]/N=C1\CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-iminocyclohexane-1-carboxylate?
The InChIKey is ITKIBCOFGNKDDY-CSKARUKUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7,10H,2-6H2,1H3/b10-8+.
What are the key properties of ethyl 3-iminocyclohexane-1-carboxylate?
ethyl 3-iminocyclohexane-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iminocyclohexane-1-carboxylate is sourced from PubChem (CID 91285528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).