ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate

C12H13N3O2 — CID 54465384

IUPACethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate
SMILESCCOC(=O)C(C#N)/C=N/c1cc(C)ccn1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)10(7-13)8-15-11-6-9(2)4-5-14-11/h4-6,8,10H,3H2,1-2H3/b15-8+
InChIKeyXELTVDPJGIBZOH-OVCLIPMQSA-N
MW231.25 g/mol
LogP1.80
Rot. Bonds4

About ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate

ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate (PubChem CID 54465384) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate
PubChem CID54465384
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate
SMILESCCOC(=O)C(C#N)/C=N/c1cc(C)ccn1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)10(7-13)8-15-11-6-9(2)4-5-14-11/h4-6,8,10H,3H2,1-2H3/b15-8+
InChIKeyXELTVDPJGIBZOH-OVCLIPMQSA-N
XLogP1.80
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate?
The IUPAC name of ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate (CID 54465384) is ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate.
What is the SMILES notation for ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate?
The canonical SMILES for ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate is CCOC(=O)C(C#N)/C=N/c1cc(C)ccn1.
What is the InChIKey of ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate?
The InChIKey is XELTVDPJGIBZOH-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)10(7-13)8-15-11-6-9(2)4-5-14-11/h4-6,8,10H,3H2,1-2H3/b15-8+.
What are the key properties of ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate?
ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate has a molecular weight of 231.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate is sourced from PubChem (CID 54465384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).