[(E)-3-cyanopentan-2-ylideneamino] acetate

C8H12N2O2 — CID 118511539

IUPAC[(E)-3-cyanopentan-2-ylideneamino] acetate
SMILESCCC(C#N)/C(C)=N/OC(C)=O
InChIInChI=1S/C8H12N2O2/c1-4-8(5-9)6(2)10-12-7(3)11/h8H,4H2,1-3H3/b10-6+
InChIKeySOIRNVRGUNCVKH-UXBLZVDNSA-N
MW168.20 g/mol
LogP1.48
Rot. Bonds3

About [(E)-3-cyanopentan-2-ylideneamino] acetate

[(E)-3-cyanopentan-2-ylideneamino] acetate (PubChem CID 118511539) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is [(E)-3-cyanopentan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-3-cyanopentan-2-ylideneamino] acetate
PubChem CID118511539
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name[(E)-3-cyanopentan-2-ylideneamino] acetate
SMILESCCC(C#N)/C(C)=N/OC(C)=O
InChIInChI=1S/C8H12N2O2/c1-4-8(5-9)6(2)10-12-7(3)11/h8H,4H2,1-3H3/b10-6+
InChIKeySOIRNVRGUNCVKH-UXBLZVDNSA-N
XLogP1.48
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.48
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-cyanopentan-2-ylideneamino] acetate?
The IUPAC name of [(E)-3-cyanopentan-2-ylideneamino] acetate (CID 118511539) is [(E)-3-cyanopentan-2-ylideneamino] acetate.
What is the SMILES notation for [(E)-3-cyanopentan-2-ylideneamino] acetate?
The canonical SMILES for [(E)-3-cyanopentan-2-ylideneamino] acetate is CCC(C#N)/C(C)=N/OC(C)=O.
What is the InChIKey of [(E)-3-cyanopentan-2-ylideneamino] acetate?
The InChIKey is SOIRNVRGUNCVKH-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-8(5-9)6(2)10-12-7(3)11/h8H,4H2,1-3H3/b10-6+.
What are the key properties of [(E)-3-cyanopentan-2-ylideneamino] acetate?
[(E)-3-cyanopentan-2-ylideneamino] acetate has a molecular weight of 168.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-cyanopentan-2-ylideneamino] acetate is sourced from PubChem (CID 118511539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).