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

C9H11NO2 — CID 5372033

IUPACmethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate
SMILESCOC(=O)/C=C1\C=CC=CN1C
InChIInChI=1S/C9H11NO2/c1-10-6-4-3-5-8(10)7-9(11)12-2/h3-7H,1-2H3/b8-7+
InChIKeyBRIRBMVQJSWOKR-BQYQJAHWSA-N
MW165.19 g/mol
LogP1.06
Rot. Bonds1

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

methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate (PubChem CID 5372033) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate
PubChem CID5372033
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl (2E)-2-(1-methyl-2-pyridinylidene)acetate
SMILESCOC(=O)/C=C1\C=CC=CN1C
InChIInChI=1S/C9H11NO2/c1-10-6-4-3-5-8(10)7-9(11)12-2/h3-7H,1-2H3/b8-7+
InChIKeyBRIRBMVQJSWOKR-BQYQJAHWSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
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 methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate?
The IUPAC name of methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate (CID 5372033) is methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate?
The canonical SMILES for methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate is COC(=O)/C=C1\C=CC=CN1C.
What is the InChIKey of methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate?
The InChIKey is BRIRBMVQJSWOKR-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H11NO2/c1-10-6-4-3-5-8(10)7-9(11)12-2/h3-7H,1-2H3/b8-7+.
What are the key properties of methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate?
methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate has a molecular weight of 165.19 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(1-methyl-2-pyridinylidene)acetate is sourced from PubChem (CID 5372033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).