ethyl 2-iminocyclohexane-1-carboxylate

C9H15NO2 — CID 57207114

IUPACethyl 2-iminocyclohexane-1-carboxylate
SMILES[H]/N=C1\CCCCC1C(=O)OCC
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7,10H,2-6H2,1H3/b10-8+
InChIKeyZCMDYVPZIMLHGN-CSKARUKUSA-N
MW169.22 g/mol
LogP1.76
Rot. Bonds2

About ethyl 2-iminocyclohexane-1-carboxylate

ethyl 2-iminocyclohexane-1-carboxylate (PubChem CID 57207114) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl 2-iminocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-iminocyclohexane-1-carboxylate
PubChem CID57207114
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl 2-iminocyclohexane-1-carboxylate
SMILES[H]/N=C1\CCCCC1C(=O)OCC
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7,10H,2-6H2,1H3/b10-8+
InChIKeyZCMDYVPZIMLHGN-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'}

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Related Compounds

(1R)-2-iminocyclohexane-1-carboxylic acid
CID 86316627
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate
CID 143751733
ethyl 7-methylidene-2-oxooxepane-3-carboxylate
CID 132524968
ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate
CID 132565709
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
CID 159816590
ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
CID 11809985
ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate
CID 89160047

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iminocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-iminocyclohexane-1-carboxylate (CID 57207114) is ethyl 2-iminocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-iminocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-iminocyclohexane-1-carboxylate is [H]/N=C1\CCCCC1C(=O)OCC.
What is the InChIKey of ethyl 2-iminocyclohexane-1-carboxylate?
The InChIKey is ZCMDYVPZIMLHGN-CSKARUKUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7,10H,2-6H2,1H3/b10-8+.
What are the key properties of ethyl 2-iminocyclohexane-1-carboxylate?
ethyl 2-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 2-iminocyclohexane-1-carboxylate is sourced from PubChem (CID 57207114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).