[(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate

C13H23N3O2 — CID 139230559

IUPAC[(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate
SMILESCCCCCCN(C#N)/N=C/CCCOC(C)=O
InChIInChI=1S/C13H23N3O2/c1-3-4-5-7-10-16(12-14)15-9-6-8-11-18-13(2)17/h9H,3-8,10-11H2,1-2H3/b15-9+
InChIKeyGMSXUWLOWHMLGD-OQLLNIDSSA-N
MW253.35 g/mol
LogP2.68
Rot. Bonds10

About [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate

[(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate (PubChem CID 139230559) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate.

Molecular Properties

Compound Name[(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate
PubChem CID139230559
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name[(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate
SMILESCCCCCCN(C#N)/N=C/CCCOC(C)=O
InChIInChI=1S/C13H23N3O2/c1-3-4-5-7-10-16(12-14)15-9-6-8-11-18-13(2)17/h9H,3-8,10-11H2,1-2H3/b15-9+
InChIKeyGMSXUWLOWHMLGD-OQLLNIDSSA-N
XLogP2.68
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (6E)-6-[cyano(hexyl)hydrazinylidene]hexanoate
CID 139230558
ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate
CID 139230561
ethyl 4-[[(E)-4-acetyloxybutylideneamino]-cyanoamino]butanoate
CID 139230563

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate?
The IUPAC name of [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate (CID 139230559) is [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate.
What is the SMILES notation for [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate?
The canonical SMILES for [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate is CCCCCCN(C#N)/N=C/CCCOC(C)=O.
What is the InChIKey of [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate?
The InChIKey is GMSXUWLOWHMLGD-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-4-5-7-10-16(12-14)15-9-6-8-11-18-13(2)17/h9H,3-8,10-11H2,1-2H3/b15-9+.
What are the key properties of [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate?
[(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate has a molecular weight of 253.35 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate is sourced from PubChem (CID 139230559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).