ethyl 2,3-diiminocyclohexane-1-carboxylate

C9H14N2O2 — CID 90774372

IUPACethyl 2,3-diiminocyclohexane-1-carboxylate
SMILES[H]/N=C1C(=N\[H])\CCCC\1C(=O)OCC
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6,10-11H,2-5H2,1H3/b10-7+,11-8-
InChIKeyIMZDGLGEVQARDC-WAKDDQPJSA-N
MW182.22 g/mol
LogP1.39
Rot. Bonds2

About ethyl 2,3-diiminocyclohexane-1-carboxylate

ethyl 2,3-diiminocyclohexane-1-carboxylate (PubChem CID 90774372) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2,3-diiminocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-diiminocyclohexane-1-carboxylate
PubChem CID90774372
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 2,3-diiminocyclohexane-1-carboxylate
SMILES[H]/N=C1C(=N\[H])\CCCC\1C(=O)OCC
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6,10-11H,2-5H2,1H3/b10-7+,11-8-
InChIKeyIMZDGLGEVQARDC-WAKDDQPJSA-N
XLogP1.39
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-diiminocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,3-diiminocyclohexane-1-carboxylate (CID 90774372) is ethyl 2,3-diiminocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,3-diiminocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,3-diiminocyclohexane-1-carboxylate is [H]/N=C1C(=N\[H])\CCCC\1C(=O)OCC.
What is the InChIKey of ethyl 2,3-diiminocyclohexane-1-carboxylate?
The InChIKey is IMZDGLGEVQARDC-WAKDDQPJSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6,10-11H,2-5H2,1H3/b10-7+,11-8-.
What are the key properties of ethyl 2,3-diiminocyclohexane-1-carboxylate?
ethyl 2,3-diiminocyclohexane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-diiminocyclohexane-1-carboxylate is sourced from PubChem (CID 90774372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).