ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate

C10H16N2O3 — CID 174095177

IUPACethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate
SMILES[H]/N=C1\CC(CC(=O)OCC)CCC1=NO
InChIInChI=1S/C10H16N2O3/c1-2-15-10(13)6-7-3-4-9(12-14)8(11)5-7/h7,11,14H,2-6H2,1H3/b11-8+,12-9?
InChIKeyNIUHHZJGPHNWMH-TWBNHMDGSA-N
MW212.25 g/mol
LogP1.59
Rot. Bonds3

About ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate

ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate (PubChem CID 174095177) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate
PubChem CID174095177
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate
SMILES[H]/N=C1\CC(CC(=O)OCC)CCC1=NO
InChIInChI=1S/C10H16N2O3/c1-2-15-10(13)6-7-3-4-9(12-14)8(11)5-7/h7,11,14H,2-6H2,1H3/b11-8+,12-9?
InChIKeyNIUHHZJGPHNWMH-TWBNHMDGSA-N
XLogP1.59
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate?
The IUPAC name of ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate (CID 174095177) is ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate?
The canonical SMILES for ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate is [H]/N=C1\CC(CC(=O)OCC)CCC1=NO.
What is the InChIKey of ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate?
The InChIKey is NIUHHZJGPHNWMH-TWBNHMDGSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-15-10(13)6-7-3-4-9(12-14)8(11)5-7/h7,11,14H,2-6H2,1H3/b11-8+,12-9?.
What are the key properties of ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate?
ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate has a molecular weight of 212.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxyimino-3-iminocyclohexyl)acetate is sourced from PubChem (CID 174095177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).