[(E)-(3-cyanocyclohexyl)methylideneamino] acetate

C10H14N2O2 — CID 118511455

IUPAC[(E)-(3-cyanocyclohexyl)methylideneamino] acetate
SMILESCC(=O)O/N=C/C1CCCC(C#N)C1
InChIInChI=1S/C10H14N2O2/c1-8(13)14-12-7-10-4-2-3-9(5-10)6-11/h7,9-10H,2-5H2,1H3/b12-7+
InChIKeyUNTQWDFUMHMEAZ-KPKJPENVSA-N
MW194.23 g/mol
LogP1.87
Rot. Bonds2

About [(E)-(3-cyanocyclohexyl)methylideneamino] acetate

[(E)-(3-cyanocyclohexyl)methylideneamino] acetate (PubChem CID 118511455) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is [(E)-(3-cyanocyclohexyl)methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-(3-cyanocyclohexyl)methylideneamino] acetate
PubChem CID118511455
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name[(E)-(3-cyanocyclohexyl)methylideneamino] acetate
SMILESCC(=O)O/N=C/C1CCCC(C#N)C1
InChIInChI=1S/C10H14N2O2/c1-8(13)14-12-7-10-4-2-3-9(5-10)6-11/h7,9-10H,2-5H2,1H3/b12-7+
InChIKeyUNTQWDFUMHMEAZ-KPKJPENVSA-N
XLogP1.87
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-(3-cyanocyclohexyl)methylideneamino] acetate?
The IUPAC name of [(E)-(3-cyanocyclohexyl)methylideneamino] acetate (CID 118511455) is [(E)-(3-cyanocyclohexyl)methylideneamino] acetate.
What is the SMILES notation for [(E)-(3-cyanocyclohexyl)methylideneamino] acetate?
The canonical SMILES for [(E)-(3-cyanocyclohexyl)methylideneamino] acetate is CC(=O)O/N=C/C1CCCC(C#N)C1.
What is the InChIKey of [(E)-(3-cyanocyclohexyl)methylideneamino] acetate?
The InChIKey is UNTQWDFUMHMEAZ-KPKJPENVSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8(13)14-12-7-10-4-2-3-9(5-10)6-11/h7,9-10H,2-5H2,1H3/b12-7+.
What are the key properties of [(E)-(3-cyanocyclohexyl)methylideneamino] acetate?
[(E)-(3-cyanocyclohexyl)methylideneamino] acetate has a molecular weight of 194.23 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-cyanocyclohexyl)methylideneamino] acetate is sourced from PubChem (CID 118511455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).