(6-cyanoheptylideneamino) acetate

C10H16N2O2 — CID 118511334

IUPAC(6-cyanoheptylideneamino) acetate
SMILESCC(=O)ON=CCCCCC(C)C#N
InChIInChI=1S/C10H16N2O2/c1-9(8-11)6-4-3-5-7-12-14-10(2)13/h7,9H,3-6H2,1-2H3
InChIKeyVFISRIYKNLWXJV-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.26
Rot. Bonds6

About (6-cyanoheptylideneamino) acetate

(6-cyanoheptylideneamino) acetate (PubChem CID 118511334) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (6-cyanoheptylideneamino) acetate.

Molecular Properties

Compound Name(6-cyanoheptylideneamino) acetate
PubChem CID118511334
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name(6-cyanoheptylideneamino) acetate
SMILESCC(=O)ON=CCCCCC(C)C#N
InChIInChI=1S/C10H16N2O2/c1-9(8-11)6-4-3-5-7-12-14-10(2)13/h7,9H,3-6H2,1-2H3
InChIKeyVFISRIYKNLWXJV-UHFFFAOYSA-N
XLogP2.26
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6-cyanoheptylideneamino) 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 (6-cyanoheptylideneamino) acetate?
The IUPAC name of (6-cyanoheptylideneamino) acetate (CID 118511334) is (6-cyanoheptylideneamino) acetate.
What is the SMILES notation for (6-cyanoheptylideneamino) acetate?
The canonical SMILES for (6-cyanoheptylideneamino) acetate is CC(=O)ON=CCCCCC(C)C#N.
What is the InChIKey of (6-cyanoheptylideneamino) acetate?
The InChIKey is VFISRIYKNLWXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-9(8-11)6-4-3-5-7-12-14-10(2)13/h7,9H,3-6H2,1-2H3.
What are the key properties of (6-cyanoheptylideneamino) acetate?
(6-cyanoheptylideneamino) acetate has a molecular weight of 196.25 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyanoheptylideneamino) acetate is sourced from PubChem (CID 118511334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).