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

C10H14N2O2 — CID 118511494

IUPAC[(E)-(3-cyanocycloheptylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCCCC(C#N)C1
InChIInChI=1S/C10H14N2O2/c1-8(13)14-12-10-5-3-2-4-9(6-10)7-11/h9H,2-6H2,1H3/b12-10+
InChIKeyOLQJWYOILHTDDA-ZRDIBKRKSA-N
MW194.23 g/mol
LogP2.01
Rot. Bonds1

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

[(E)-(3-cyanocycloheptylidene)amino] acetate (PubChem CID 118511494) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is [(E)-(3-cyanocycloheptylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(3-cyanocycloheptylidene)amino] acetate
PubChem CID118511494
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name[(E)-(3-cyanocycloheptylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCCCC(C#N)C1
InChIInChI=1S/C10H14N2O2/c1-8(13)14-12-10-5-3-2-4-9(6-10)7-11/h9H,2-6H2,1H3/b12-10+
InChIKeyOLQJWYOILHTDDA-ZRDIBKRKSA-N
XLogP2.01
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.01
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'}

Analyze [(E)-(3-cyanocycloheptylidene)amino] acetate 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 [(E)-(3-cyanocycloheptylidene)amino] acetate?
The IUPAC name of [(E)-(3-cyanocycloheptylidene)amino] acetate (CID 118511494) is [(E)-(3-cyanocycloheptylidene)amino] acetate.
What is the SMILES notation for [(E)-(3-cyanocycloheptylidene)amino] acetate?
The canonical SMILES for [(E)-(3-cyanocycloheptylidene)amino] acetate is CC(=O)O/N=C1\CCCCC(C#N)C1.
What is the InChIKey of [(E)-(3-cyanocycloheptylidene)amino] acetate?
The InChIKey is OLQJWYOILHTDDA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8(13)14-12-10-5-3-2-4-9(6-10)7-11/h9H,2-6H2,1H3/b12-10+.
What are the key properties of [(E)-(3-cyanocycloheptylidene)amino] acetate?
[(E)-(3-cyanocycloheptylidene)amino] acetate has a molecular weight of 194.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-cyanocycloheptylidene)amino] acetate is sourced from PubChem (CID 118511494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).