[(E)-(3-cyanocyclononylidene)amino] acetate

C12H18N2O2 — CID 118511327

IUPAC[(E)-(3-cyanocyclononylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCCCCCC(C#N)C1
InChIInChI=1S/C12H18N2O2/c1-10(15)16-14-12-7-5-3-2-4-6-11(8-12)9-13/h11H,2-8H2,1H3/b14-12+
InChIKeyUETDMEXSVKKNOS-WYMLVPIESA-N
MW222.29 g/mol
LogP2.79
Rot. Bonds1

About [(E)-(3-cyanocyclononylidene)amino] acetate

[(E)-(3-cyanocyclononylidene)amino] acetate (PubChem CID 118511327) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [(E)-(3-cyanocyclononylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(3-cyanocyclononylidene)amino] acetate
PubChem CID118511327
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[(E)-(3-cyanocyclononylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCCCCCC(C#N)C1
InChIInChI=1S/C12H18N2O2/c1-10(15)16-14-12-7-5-3-2-4-6-11(8-12)9-13/h11H,2-8H2,1H3/b14-12+
InChIKeyUETDMEXSVKKNOS-WYMLVPIESA-N
XLogP2.79
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.79
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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Related Compounds

[(Z)-(4-cyanocyclooctylidene)amino] acetate
CID 118511271
[(4-Cyanocyclooctylidene)amino] acetate
CID 118511272
[(E)-6-cyanononan-3-ylideneamino] acetate
CID 118511280
[(E)-4-cyanohexan-2-ylideneamino] acetate
CID 118511282
[(E)-5-cyanooctan-3-ylideneamino] acetate
CID 118511311
[(E)-1-(2-cyanocyclohexyl)ethylideneamino] acetate
CID 118511410
[(E)-5-cyanooctan-2-ylideneamino] acetate
CID 118511473
[1-(3-Cyanocyclohexyl)ethylideneamino] acetate
CID 118511483
[(E)-(4-cyanocycloundecylidene)amino] acetate
CID 118511489
[(4-Cyanocycloundecylidene)amino] acetate
CID 118511492
[(E)-(3-cyanocycloheptylidene)amino] acetate
CID 118511494
[(E)-4-cyanoheptan-2-ylideneamino] acetate
CID 118511500

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-cyanocyclononylidene)amino] acetate?
The IUPAC name of [(E)-(3-cyanocyclononylidene)amino] acetate (CID 118511327) is [(E)-(3-cyanocyclononylidene)amino] acetate.
What is the SMILES notation for [(E)-(3-cyanocyclononylidene)amino] acetate?
The canonical SMILES for [(E)-(3-cyanocyclononylidene)amino] acetate is CC(=O)O/N=C1\CCCCCCC(C#N)C1.
What is the InChIKey of [(E)-(3-cyanocyclononylidene)amino] acetate?
The InChIKey is UETDMEXSVKKNOS-WYMLVPIESA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10(15)16-14-12-7-5-3-2-4-6-11(8-12)9-13/h11H,2-8H2,1H3/b14-12+.
What are the key properties of [(E)-(3-cyanocyclononylidene)amino] acetate?
[(E)-(3-cyanocyclononylidene)amino] acetate has a molecular weight of 222.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-cyanocyclononylidene)amino] acetate is sourced from PubChem (CID 118511327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).