2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid

C12H15NO2 — CID 67919183

IUPAC2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid
SMILESC=CC1=CNC(C)(CC(=C)C(=O)O)C=C1
InChIInChI=1S/C12H15NO2/c1-4-10-5-6-12(3,13-8-10)7-9(2)11(14)15/h4-6,8,13H,1-2,7H2,3H3,(H,14,15)
InChIKeyNEJMAZAJXAUVMY-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.01
Rot. Bonds4

About 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid

2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid (PubChem CID 67919183) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid
PubChem CID67919183
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid
SMILESC=CC1=CNC(C)(CC(=C)C(=O)O)C=C1
InChIInChI=1S/C12H15NO2/c1-4-10-5-6-12(3,13-8-10)7-9(2)11(14)15/h4-6,8,13H,1-2,7H2,3H3,(H,14,15)
InChIKeyNEJMAZAJXAUVMY-UHFFFAOYSA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid (CID 67919183) is 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid is C=CC1=CNC(C)(CC(=C)C(=O)O)C=C1.
What is the InChIKey of 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid?
The InChIKey is NEJMAZAJXAUVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-10-5-6-12(3,13-8-10)7-9(2)11(14)15/h4-6,8,13H,1-2,7H2,3H3,(H,14,15).
What are the key properties of 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid?
2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethenyl-2-methyl-1H-pyridin-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 67919183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).