ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate

C9H11NO2 — CID 154723056

IUPACethyl (2E)-2-(1H-pyridin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\C=CC=CN1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-7,10H,2H2,1H3/b8-7+
InChIKeyMCVPJZHGKVLXPC-BQYQJAHWSA-N
MW165.19 g/mol
LogP1.11
Rot. Bonds2

About ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate

ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate (PubChem CID 154723056) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1H-pyridin-2-ylidene)acetate
PubChem CID154723056
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl (2E)-2-(1H-pyridin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\C=CC=CN1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-7,10H,2H2,1H3/b8-7+
InChIKeyMCVPJZHGKVLXPC-BQYQJAHWSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate (CID 154723056) is ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate is CCOC(=O)/C=C1\C=CC=CN1.
What is the InChIKey of ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate?
The InChIKey is MCVPJZHGKVLXPC-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-7,10H,2H2,1H3/b8-7+.
What are the key properties of ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate?
ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate has a molecular weight of 165.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate is sourced from PubChem (CID 154723056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).