(cyclohexylideneamino) benzoate

C13H15NO2 — CID 4948322

IUPAC(cyclohexylideneamino) benzoate
SMILESO=C(ON=C1CCCCC1)c1ccccc1
InChIInChI=1S/C13H15NO2/c15-13(11-7-3-1-4-8-11)16-14-12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyJEANUGXIWGVYFV-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.16
Rot. Bonds2

About (cyclohexylideneamino) benzoate

(cyclohexylideneamino) benzoate (PubChem CID 4948322) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (cyclohexylideneamino) benzoate.

Molecular Properties

Compound Name(cyclohexylideneamino) benzoate
PubChem CID4948322
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(cyclohexylideneamino) benzoate
SMILESO=C(ON=C1CCCCC1)c1ccccc1
InChIInChI=1S/C13H15NO2/c15-13(11-7-3-1-4-8-11)16-14-12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyJEANUGXIWGVYFV-UHFFFAOYSA-N
XLogP3.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (cyclohexylideneamino) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (cyclohexylideneamino) benzoate?
The IUPAC name of (cyclohexylideneamino) benzoate (CID 4948322) is (cyclohexylideneamino) benzoate.
What is the SMILES notation for (cyclohexylideneamino) benzoate?
The canonical SMILES for (cyclohexylideneamino) benzoate is O=C(ON=C1CCCCC1)c1ccccc1.
What is the InChIKey of (cyclohexylideneamino) benzoate?
The InChIKey is JEANUGXIWGVYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(11-7-3-1-4-8-11)16-14-12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of (cyclohexylideneamino) benzoate?
(cyclohexylideneamino) benzoate has a molecular weight of 217.27 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylideneamino) benzoate is sourced from PubChem (CID 4948322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).