[(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol

C14H15NO2 — CID 102481309

IUPAC[(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol
SMILESC=C[C@H]1[C@H](C(O)c2ccccc2)C=CC=[N+]1[O-]
InChIInChI=1S/C14H15NO2/c1-2-13-12(9-6-10-15(13)17)14(16)11-7-4-3-5-8-11/h2-10,12-14,16H,1H2/t12-,13+,14?/m1/s1
InChIKeyDVIOCOGCMIESQR-AMIUJLCOSA-N
MW229.28 g/mol
LogP2.04
Rot. Bonds3

About [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol

[(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol (PubChem CID 102481309) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol.

Molecular Properties

Compound Name[(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol
PubChem CID102481309
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name[(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol
SMILESC=C[C@H]1[C@H](C(O)c2ccccc2)C=CC=[N+]1[O-]
InChIInChI=1S/C14H15NO2/c1-2-13-12(9-6-10-15(13)17)14(16)11-7-4-3-5-8-11/h2-10,12-14,16H,1H2/t12-,13+,14?/m1/s1
InChIKeyDVIOCOGCMIESQR-AMIUJLCOSA-N
XLogP2.04
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol?
The IUPAC name of [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol (CID 102481309) is [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol.
What is the SMILES notation for [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol?
The canonical SMILES for [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol is C=C[C@H]1[C@H](C(O)c2ccccc2)C=CC=[N+]1[O-].
What is the InChIKey of [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol?
The InChIKey is DVIOCOGCMIESQR-AMIUJLCOSA-N. The full InChI is InChI=1S/C14H15NO2/c1-2-13-12(9-6-10-15(13)17)14(16)11-7-4-3-5-8-11/h2-10,12-14,16H,1H2/t12-,13+,14?/m1/s1.
What are the key properties of [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol?
[(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol has a molecular weight of 229.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol is sourced from PubChem (CID 102481309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).