[(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate

C11H17N3O4 — CID 139230567

IUPAC[(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate
SMILESCC(=O)OCCC/C=N/N(C#N)CCOC(C)=O
InChIInChI=1S/C11H17N3O4/c1-10(15)17-7-4-3-5-13-14(9-12)6-8-18-11(2)16/h5H,3-4,6-8H2,1-2H3/b13-5+
InChIKeyNOIXYAWTQXFOTC-WLRTZDKTSA-N
MW255.27 g/mol
LogP0.66
Rot. Bonds8

About [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate

[(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate (PubChem CID 139230567) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate.

Molecular Properties

Compound Name[(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate
PubChem CID139230567
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name[(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate
SMILESCC(=O)OCCC/C=N/N(C#N)CCOC(C)=O
InChIInChI=1S/C11H17N3O4/c1-10(15)17-7-4-3-5-13-14(9-12)6-8-18-11(2)16/h5H,3-4,6-8H2,1-2H3/b13-5+
InChIKeyNOIXYAWTQXFOTC-WLRTZDKTSA-N
XLogP0.66
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate?
The IUPAC name of [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate (CID 139230567) is [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate.
What is the SMILES notation for [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate?
The canonical SMILES for [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate is CC(=O)OCCC/C=N/N(C#N)CCOC(C)=O.
What is the InChIKey of [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate?
The InChIKey is NOIXYAWTQXFOTC-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-10(15)17-7-4-3-5-13-14(9-12)6-8-18-11(2)16/h5H,3-4,6-8H2,1-2H3/b13-5+.
What are the key properties of [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate?
[(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate has a molecular weight of 255.27 g/mol, XLogP of 0.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[2-acetyloxyethyl(cyano)hydrazinylidene]butyl] acetate is sourced from PubChem (CID 139230567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).