ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate

C10H13NO2 — CID 5370003

IUPACethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate
SMILESCCOC(=O)/C=C1\C=CC=CN1C
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)8-9-6-4-5-7-11(9)2/h4-8H,3H2,1-2H3/b9-8+
InChIKeyBCFYXNFRQDVIPI-CMDGGOBGSA-N
MW179.22 g/mol
LogP1.45
Rot. Bonds2

About ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate

ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate (PubChem CID 5370003) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate
PubChem CID5370003
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate
SMILESCCOC(=O)/C=C1\C=CC=CN1C
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)8-9-6-4-5-7-11(9)2/h4-8H,3H2,1-2H3/b9-8+
InChIKeyBCFYXNFRQDVIPI-CMDGGOBGSA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-(1-methyl-2-pyridinylidene)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 ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate (CID 5370003) is ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate is CCOC(=O)/C=C1\C=CC=CN1C.
What is the InChIKey of ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate?
The InChIKey is BCFYXNFRQDVIPI-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-13-10(12)8-9-6-4-5-7-11(9)2/h4-8H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate?
ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate has a molecular weight of 179.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate is sourced from PubChem (CID 5370003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).