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

C18H17NO2 — CID 42631116

IUPAC[(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol
SMILES[O-][N+]1=CC=C[C@@H](C(O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO2/c20-18(15-10-5-2-6-11-15)16-12-7-13-19(21)17(16)14-8-3-1-4-9-14/h1-13,16-18,20H/t16-,17+,18?/m1/s1
InChIKeyODOMGGFGQDCXDS-DVKDBIPTSA-N
MW279.34 g/mol
LogP3.23
Rot. Bonds3

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

[(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol (PubChem CID 42631116) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol.

Molecular Properties

Compound Name[(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol
PubChem CID42631116
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name[(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol
SMILES[O-][N+]1=CC=C[C@@H](C(O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO2/c20-18(15-10-5-2-6-11-15)16-12-7-13-19(21)17(16)14-8-3-1-4-9-14/h1-13,16-18,20H/t16-,17+,18?/m1/s1
InChIKeyODOMGGFGQDCXDS-DVKDBIPTSA-N
XLogP3.23
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol?
The IUPAC name of [(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol (CID 42631116) is [(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol.
What is the SMILES notation for [(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol?
The canonical SMILES for [(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol is [O-][N+]1=CC=C[C@@H](C(O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol?
The InChIKey is ODOMGGFGQDCXDS-DVKDBIPTSA-N. The full InChI is InChI=1S/C18H17NO2/c20-18(15-10-5-2-6-11-15)16-12-7-13-19(21)17(16)14-8-3-1-4-9-14/h1-13,16-18,20H/t16-,17+,18?/m1/s1.
What are the key properties of [(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol?
[(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol has a molecular weight of 279.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-oxido-2-phenyl-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol is sourced from PubChem (CID 42631116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).