[(4-cyanocycloundecylidene)amino] acetate

C14H22N2O2 — CID 118511492

IUPAC[(4-cyanocycloundecylidene)amino] acetate
SMILESCC(=O)ON=C1CCCCCCCC(C#N)CC1
InChIInChI=1S/C14H22N2O2/c1-12(17)18-16-14-8-6-4-2-3-5-7-13(11-15)9-10-14/h13H,2-10H2,1H3
InChIKeyRJJFYPARNUOIQO-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.57
Rot. Bonds1

About [(4-cyanocycloundecylidene)amino] acetate

[(4-cyanocycloundecylidene)amino] acetate (PubChem CID 118511492) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(4-cyanocycloundecylidene)amino] acetate.

Molecular Properties

Compound Name[(4-cyanocycloundecylidene)amino] acetate
PubChem CID118511492
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name[(4-cyanocycloundecylidene)amino] acetate
SMILESCC(=O)ON=C1CCCCCCCC(C#N)CC1
InChIInChI=1S/C14H22N2O2/c1-12(17)18-16-14-8-6-4-2-3-5-7-13(11-15)9-10-14/h13H,2-10H2,1H3
InChIKeyRJJFYPARNUOIQO-UHFFFAOYSA-N
XLogP3.57
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.57
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 [(4-cyanocycloundecylidene)amino] acetate?
The IUPAC name of [(4-cyanocycloundecylidene)amino] acetate (CID 118511492) is [(4-cyanocycloundecylidene)amino] acetate.
What is the SMILES notation for [(4-cyanocycloundecylidene)amino] acetate?
The canonical SMILES for [(4-cyanocycloundecylidene)amino] acetate is CC(=O)ON=C1CCCCCCCC(C#N)CC1.
What is the InChIKey of [(4-cyanocycloundecylidene)amino] acetate?
The InChIKey is RJJFYPARNUOIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-12(17)18-16-14-8-6-4-2-3-5-7-13(11-15)9-10-14/h13H,2-10H2,1H3.
What are the key properties of [(4-cyanocycloundecylidene)amino] acetate?
[(4-cyanocycloundecylidene)amino] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-cyanocycloundecylidene)amino] acetate is sourced from PubChem (CID 118511492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).