[1-(3-cyanocyclohexyl)ethylideneamino] acetate

C11H16N2O2 — CID 118511483

IUPAC[1-(3-cyanocyclohexyl)ethylideneamino] acetate
SMILESCC(=O)ON=C(C)C1CCCC(C#N)C1
InChIInChI=1S/C11H16N2O2/c1-8(13-15-9(2)14)11-5-3-4-10(6-11)7-12/h10-11H,3-6H2,1-2H3
InChIKeyQBVCJYONQIZLJX-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.26
Rot. Bonds2

About [1-(3-cyanocyclohexyl)ethylideneamino] acetate

[1-(3-cyanocyclohexyl)ethylideneamino] acetate (PubChem CID 118511483) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is [1-(3-cyanocyclohexyl)ethylideneamino] acetate.

Molecular Properties

Compound Name[1-(3-cyanocyclohexyl)ethylideneamino] acetate
PubChem CID118511483
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name[1-(3-cyanocyclohexyl)ethylideneamino] acetate
SMILESCC(=O)ON=C(C)C1CCCC(C#N)C1
InChIInChI=1S/C11H16N2O2/c1-8(13-15-9(2)14)11-5-3-4-10(6-11)7-12/h10-11H,3-6H2,1-2H3
InChIKeyQBVCJYONQIZLJX-UHFFFAOYSA-N
XLogP2.26
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.26
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 [1-(3-cyanocyclohexyl)ethylideneamino] acetate?
The IUPAC name of [1-(3-cyanocyclohexyl)ethylideneamino] acetate (CID 118511483) is [1-(3-cyanocyclohexyl)ethylideneamino] acetate.
What is the SMILES notation for [1-(3-cyanocyclohexyl)ethylideneamino] acetate?
The canonical SMILES for [1-(3-cyanocyclohexyl)ethylideneamino] acetate is CC(=O)ON=C(C)C1CCCC(C#N)C1.
What is the InChIKey of [1-(3-cyanocyclohexyl)ethylideneamino] acetate?
The InChIKey is QBVCJYONQIZLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(13-15-9(2)14)11-5-3-4-10(6-11)7-12/h10-11H,3-6H2,1-2H3.
What are the key properties of [1-(3-cyanocyclohexyl)ethylideneamino] acetate?
[1-(3-cyanocyclohexyl)ethylideneamino] acetate has a molecular weight of 208.26 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanocyclohexyl)ethylideneamino] acetate is sourced from PubChem (CID 118511483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).