(1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol

C13H14N2O3 — CID 56997224

IUPAC(1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol
SMILES[O-][n+]1ccccc1C(O)OCCc1ccccn1
InChIInChI=1S/C13H14N2O3/c16-13(12-6-2-4-9-15(12)17)18-10-7-11-5-1-3-8-14-11/h1-6,8-9,13,16H,7,10H2
InChIKeyBOVRKZXBCAWIPK-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.97
Rot. Bonds5

About (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol

(1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol (PubChem CID 56997224) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol.

Molecular Properties

Compound Name(1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol
PubChem CID56997224
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol
SMILES[O-][n+]1ccccc1C(O)OCCc1ccccn1
InChIInChI=1S/C13H14N2O3/c16-13(12-6-2-4-9-15(12)17)18-10-7-11-5-1-3-8-14-11/h1-6,8-9,13,16H,7,10H2
InChIKeyBOVRKZXBCAWIPK-UHFFFAOYSA-N
XLogP0.97
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-ylethoxymethanedithioate
CID 175683293
3,3,3-trifluoro-2-(2-pyridin-2-ylethoxy)propan-1-amine
CID 43752970
ethyl 3-(2-pyridin-2-ylethoxy)butanoate
CID 115001946
(2S)-4-pyridin-2-ylbutan-2-amine
CID 22831528
4-(2-pyridin-2-ylethoxy)phenol
CID 60892821
2-pyridin-2-ylethyl hydrogen sulfite
CID 57284965
1-(2-chlorophenyl)-3-pyridin-2-ylpropan-1-ol
CID 105079856
3-(2-pyridin-2-ylethoxy)pentanenitrile
CID 43175139
2-pyridin-2-ylethyl cyanate
CID 21195134
1-propoxy-4-pyridin-2-ylbutan-2-ol
CID 105112007
N-propan-2-yl-N-(2-pyridin-2-ylethoxy)propan-2-amine
CID 19697050
1-(4-bromophenyl)-2-(2-pyridin-2-ylethoxy)propan-1-one
CID 62030222

Frequently Asked Questions

What is the IUPAC name of (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol?
The IUPAC name of (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol (CID 56997224) is (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol.
What is the SMILES notation for (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol?
The canonical SMILES for (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol is [O-][n+]1ccccc1C(O)OCCc1ccccn1.
What is the InChIKey of (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol?
The InChIKey is BOVRKZXBCAWIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-13(12-6-2-4-9-15(12)17)18-10-7-11-5-1-3-8-14-11/h1-6,8-9,13,16H,7,10H2.
What are the key properties of (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol?
(1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol has a molecular weight of 246.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol is sourced from PubChem (CID 56997224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).