2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid

C13H15NO3 — CID 158428118

IUPAC2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid
SMILESC=CC(=O)O.C=Cc1ncccc1CC1CO1
InChIInChI=1S/C10H11NO.C3H4O2/c1-2-10-8(4-3-5-11-10)6-9-7-12-9;1-2-3(4)5/h2-5,9H,1,6-7H2;2H,1H2,(H,4,5)
InChIKeyHBHSWWZIAZFBEK-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.92
Rot. Bonds4

About 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid

2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid (PubChem CID 158428118) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid.

Molecular Properties

Compound Name2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid
PubChem CID158428118
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid
SMILESC=CC(=O)O.C=Cc1ncccc1CC1CO1
InChIInChI=1S/C10H11NO.C3H4O2/c1-2-10-8(4-3-5-11-10)6-9-7-12-9;1-2-3(4)5/h2-5,9H,1,6-7H2;2H,1H2,(H,4,5)
InChIKeyHBHSWWZIAZFBEK-UHFFFAOYSA-N
XLogP1.92
TPSA62.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-Pyridinepropanol, 3-acetate
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(5S,6S)-5,6-dihydroquinoline-5,6-diol
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3-(3-Methyl-2-pyridinyl)propyl acetate
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methyl (E)-5-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]pent-2-enoate
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methyl (E)-5-(6-tert-butyl-3-pyridinyl)-5-hydroxypent-2-enoate
CID 179010677
1-(6-Methylpyridin-3-yl)ethan-1-ol
CID 10129989
6-methyl-3-Pyridineethanol
CID 13566816
2-Ethenyl-3-(oxiran-2-yl)pyridine
CID 87208145
Vinylpyridine-methacrylic acid
CID 153696130

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid?
The IUPAC name of 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid (CID 158428118) is 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid.
What is the SMILES notation for 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid?
The canonical SMILES for 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid is C=CC(=O)O.C=Cc1ncccc1CC1CO1.
What is the InChIKey of 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid?
The InChIKey is HBHSWWZIAZFBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C3H4O2/c1-2-10-8(4-3-5-11-10)6-9-7-12-9;1-2-3(4)5/h2-5,9H,1,6-7H2;2H,1H2,(H,4,5).
What are the key properties of 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid?
2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-(oxiran-2-ylmethyl)pyridine;prop-2-enoic acid is sourced from PubChem (CID 158428118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).