[(E)-1-cyanopentan-3-ylideneamino] acetate

C8H12N2O2 — CID 118511475

IUPAC[(E)-1-cyanopentan-3-ylideneamino] acetate
SMILESCC/C(CCC#N)=N\OC(C)=O
InChIInChI=1S/C8H12N2O2/c1-3-8(5-4-6-9)10-12-7(2)11/h3-5H2,1-2H3/b10-8+
InChIKeyACSHGMVFSPOCSH-CSKARUKUSA-N
MW168.20 g/mol
LogP1.62
Rot. Bonds4

About [(E)-1-cyanopentan-3-ylideneamino] acetate

[(E)-1-cyanopentan-3-ylideneamino] acetate (PubChem CID 118511475) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is [(E)-1-cyanopentan-3-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-cyanopentan-3-ylideneamino] acetate
PubChem CID118511475
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name[(E)-1-cyanopentan-3-ylideneamino] acetate
SMILESCC/C(CCC#N)=N\OC(C)=O
InChIInChI=1S/C8H12N2O2/c1-3-8(5-4-6-9)10-12-7(2)11/h3-5H2,1-2H3/b10-8+
InChIKeyACSHGMVFSPOCSH-CSKARUKUSA-N
XLogP1.62
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.62
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)-1-cyanopentan-3-ylideneamino] 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)-1-cyanopentan-3-ylideneamino] acetate?
The IUPAC name of [(E)-1-cyanopentan-3-ylideneamino] acetate (CID 118511475) is [(E)-1-cyanopentan-3-ylideneamino] acetate.
What is the SMILES notation for [(E)-1-cyanopentan-3-ylideneamino] acetate?
The canonical SMILES for [(E)-1-cyanopentan-3-ylideneamino] acetate is CC/C(CCC#N)=N\OC(C)=O.
What is the InChIKey of [(E)-1-cyanopentan-3-ylideneamino] acetate?
The InChIKey is ACSHGMVFSPOCSH-CSKARUKUSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-8(5-4-6-9)10-12-7(2)11/h3-5H2,1-2H3/b10-8+.
What are the key properties of [(E)-1-cyanopentan-3-ylideneamino] acetate?
[(E)-1-cyanopentan-3-ylideneamino] acetate has a molecular weight of 168.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyanopentan-3-ylideneamino] acetate is sourced from PubChem (CID 118511475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).