[(E)-(4-cyanocyclooctyl)methylideneamino] acetate

C12H18N2O2 — CID 118511384

IUPAC[(E)-(4-cyanocyclooctyl)methylideneamino] acetate
SMILESCC(=O)O/N=C/C1CCCCC(C#N)CC1
InChIInChI=1S/C12H18N2O2/c1-10(15)16-14-9-12-5-3-2-4-11(8-13)6-7-12/h9,11-12H,2-7H2,1H3/b14-9+
InChIKeyDISJIUMOESENDB-NTEUORMPSA-N
MW222.29 g/mol
LogP2.65
Rot. Bonds2

About [(E)-(4-cyanocyclooctyl)methylideneamino] acetate

[(E)-(4-cyanocyclooctyl)methylideneamino] acetate (PubChem CID 118511384) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [(E)-(4-cyanocyclooctyl)methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-(4-cyanocyclooctyl)methylideneamino] acetate
PubChem CID118511384
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[(E)-(4-cyanocyclooctyl)methylideneamino] acetate
SMILESCC(=O)O/N=C/C1CCCCC(C#N)CC1
InChIInChI=1S/C12H18N2O2/c1-10(15)16-14-9-12-5-3-2-4-11(8-13)6-7-12/h9,11-12H,2-7H2,1H3/b14-9+
InChIKeyDISJIUMOESENDB-NTEUORMPSA-N
XLogP2.65
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.65
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)-(4-cyanocyclooctyl)methylideneamino] acetate?
The IUPAC name of [(E)-(4-cyanocyclooctyl)methylideneamino] acetate (CID 118511384) is [(E)-(4-cyanocyclooctyl)methylideneamino] acetate.
What is the SMILES notation for [(E)-(4-cyanocyclooctyl)methylideneamino] acetate?
The canonical SMILES for [(E)-(4-cyanocyclooctyl)methylideneamino] acetate is CC(=O)O/N=C/C1CCCCC(C#N)CC1.
What is the InChIKey of [(E)-(4-cyanocyclooctyl)methylideneamino] acetate?
The InChIKey is DISJIUMOESENDB-NTEUORMPSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10(15)16-14-9-12-5-3-2-4-11(8-13)6-7-12/h9,11-12H,2-7H2,1H3/b14-9+.
What are the key properties of [(E)-(4-cyanocyclooctyl)methylideneamino] acetate?
[(E)-(4-cyanocyclooctyl)methylideneamino] acetate has a molecular weight of 222.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-cyanocyclooctyl)methylideneamino] acetate is sourced from PubChem (CID 118511384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).