[(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate

C10H9N3O2 — CID 118511288

IUPAC[(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccncc1C#N
InChIInChI=1S/C10H9N3O2/c1-7(13-15-8(2)14)10-3-4-12-6-9(10)5-11/h3-4,6H,1-2H3/b13-7+
InChIKeyLYANLYHGYQZAIT-NTUHNPAUSA-N
MW203.20 g/mol
LogP1.24
Rot. Bonds2

About [(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate

[(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate (PubChem CID 118511288) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is [(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate
PubChem CID118511288
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name[(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccncc1C#N
InChIInChI=1S/C10H9N3O2/c1-7(13-15-8(2)14)10-3-4-12-6-9(10)5-11/h3-4,6H,1-2H3/b13-7+
InChIKeyLYANLYHGYQZAIT-NTUHNPAUSA-N
XLogP1.24
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate?
The IUPAC name of [(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate (CID 118511288) is [(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate?
The canonical SMILES for [(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccncc1C#N.
What is the InChIKey of [(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate?
The InChIKey is LYANLYHGYQZAIT-NTUHNPAUSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-7(13-15-8(2)14)10-3-4-12-6-9(10)5-11/h3-4,6H,1-2H3/b13-7+.
What are the key properties of [(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate?
[(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate has a molecular weight of 203.20 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate is sourced from PubChem (CID 118511288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).