ethyl 2-imino-3-methylcyclohexane-1-carboxylate

C10H17NO2 — CID 90724342

IUPACethyl 2-imino-3-methylcyclohexane-1-carboxylate
SMILES[H]/N=C1\C(C)CCCC1C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-3-13-10(12)8-6-4-5-7(2)9(8)11/h7-8,11H,3-6H2,1-2H3/b11-9+
InChIKeyVQVILGHEYWQYFM-PKNBQFBNSA-N
MW183.25 g/mol
LogP2.01
Rot. Bonds2

About ethyl 2-imino-3-methylcyclohexane-1-carboxylate

ethyl 2-imino-3-methylcyclohexane-1-carboxylate (PubChem CID 90724342) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 2-imino-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-imino-3-methylcyclohexane-1-carboxylate
PubChem CID90724342
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 2-imino-3-methylcyclohexane-1-carboxylate
SMILES[H]/N=C1\C(C)CCCC1C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-3-13-10(12)8-6-4-5-7(2)9(8)11/h7-8,11H,3-6H2,1-2H3/b11-9+
InChIKeyVQVILGHEYWQYFM-PKNBQFBNSA-N
XLogP2.01
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-3-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-imino-3-methylcyclohexane-1-carboxylate (CID 90724342) is ethyl 2-imino-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-imino-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-imino-3-methylcyclohexane-1-carboxylate is [H]/N=C1\C(C)CCCC1C(=O)OCC.
What is the InChIKey of ethyl 2-imino-3-methylcyclohexane-1-carboxylate?
The InChIKey is VQVILGHEYWQYFM-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-13-10(12)8-6-4-5-7(2)9(8)11/h7-8,11H,3-6H2,1-2H3/b11-9+.
What are the key properties of ethyl 2-imino-3-methylcyclohexane-1-carboxylate?
ethyl 2-imino-3-methylcyclohexane-1-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 90724342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).