ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate

C12H16NO2+ — CID 100914154

IUPACethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate
SMILESC=C(C[n+]1ccccc1C)C(=O)OCC
InChIInChI=1S/C12H16NO2/c1-4-15-12(14)10(2)9-13-8-6-5-7-11(13)3/h5-8H,2,4,9H2,1,3H3/q+1
InChIKeyVVNYMEQMGNJGQZ-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.40
Rot. Bonds4

About ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate

ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate (PubChem CID 100914154) has the molecular formula C12H16NO2+ and a molecular weight of 206.26 g/mol. Its IUPAC name is ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate
PubChem CID100914154
Molecular FormulaC12H16NO2+
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Nameethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate
SMILESC=C(C[n+]1ccccc1C)C(=O)OCC
InChIInChI=1S/C12H16NO2/c1-4-15-12(14)10(2)9-13-8-6-5-7-11(13)3/h5-8H,2,4,9H2,1,3H3/q+1
InChIKeyVVNYMEQMGNJGQZ-UHFFFAOYSA-N
XLogP1.40
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate (CID 100914154) is ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate is C=C(C[n+]1ccccc1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate?
The InChIKey is VVNYMEQMGNJGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO2/c1-4-15-12(14)10(2)9-13-8-6-5-7-11(13)3/h5-8H,2,4,9H2,1,3H3/q+1.
What are the key properties of ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate?
ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate has a molecular weight of 206.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpyridin-1-ium-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 100914154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).