[(Z)-(2-cyanocyclohexylidene)amino] acetate

C9H12N2O2 — CID 118511502

IUPAC[(Z)-(2-cyanocyclohexylidene)amino] acetate
SMILESCC(=O)O/N=C1/CCCCC1C#N
InChIInChI=1S/C9H12N2O2/c1-7(12)13-11-9-5-3-2-4-8(9)6-10/h8H,2-5H2,1H3/b11-9-
InChIKeyXFIGFETUNDVYPL-LUAWRHEFSA-N
MW180.21 g/mol
LogP1.62
Rot. Bonds1

About [(Z)-(2-cyanocyclohexylidene)amino] acetate

[(Z)-(2-cyanocyclohexylidene)amino] acetate (PubChem CID 118511502) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is [(Z)-(2-cyanocyclohexylidene)amino] acetate.

Molecular Properties

Compound Name[(Z)-(2-cyanocyclohexylidene)amino] acetate
PubChem CID118511502
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name[(Z)-(2-cyanocyclohexylidene)amino] acetate
SMILESCC(=O)O/N=C1/CCCCC1C#N
InChIInChI=1S/C9H12N2O2/c1-7(12)13-11-9-5-3-2-4-8(9)6-10/h8H,2-5H2,1H3/b11-9-
InChIKeyXFIGFETUNDVYPL-LUAWRHEFSA-N
XLogP1.62
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.62
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 [(Z)-(2-cyanocyclohexylidene)amino] acetate?
The IUPAC name of [(Z)-(2-cyanocyclohexylidene)amino] acetate (CID 118511502) is [(Z)-(2-cyanocyclohexylidene)amino] acetate.
What is the SMILES notation for [(Z)-(2-cyanocyclohexylidene)amino] acetate?
The canonical SMILES for [(Z)-(2-cyanocyclohexylidene)amino] acetate is CC(=O)O/N=C1/CCCCC1C#N.
What is the InChIKey of [(Z)-(2-cyanocyclohexylidene)amino] acetate?
The InChIKey is XFIGFETUNDVYPL-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(12)13-11-9-5-3-2-4-8(9)6-10/h8H,2-5H2,1H3/b11-9-.
What are the key properties of [(Z)-(2-cyanocyclohexylidene)amino] acetate?
[(Z)-(2-cyanocyclohexylidene)amino] acetate has a molecular weight of 180.21 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-cyanocyclohexylidene)amino] acetate is sourced from PubChem (CID 118511502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).