ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium

C8H11NOY-2 — CID 59467982

IUPACethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium
SMILESCc1[c-]ccc[n+]1[O-].[CH2-]C.[Y]
InChIInChI=1S/C6H6NO.C2H5.Y/c1-6-4-2-3-5-7(6)8;1-2;/h2-3,5H,1H3;1H2,2H3;/q2*-1;
InChIKeyMIIUXQRLDAGCPR-UHFFFAOYSA-N
MW226.09 g/mol
LogP1.27
Rot. Bonds

About ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium

ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium (PubChem CID 59467982) has the molecular formula C8H11NOY-2 and a molecular weight of 226.09 g/mol. Its IUPAC name is ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium.

Molecular Properties

Compound Nameethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium
PubChem CID59467982
Molecular FormulaC8H11NOY-2
Molecular Weight226.09 g/mol
Exact Mass225.99
IUPAC Nameethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium
SMILESCc1[c-]ccc[n+]1[O-].[CH2-]C.[Y]
InChIInChI=1S/C6H6NO.C2H5.Y/c1-6-4-2-3-5-7(6)8;1-2;/h2-3,5H,1H3;1H2,2H3;/q2*-1;
InChIKeyMIIUXQRLDAGCPR-UHFFFAOYSA-N
XLogP1.27
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium?
The IUPAC name of ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium (CID 59467982) is ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium.
What is the SMILES notation for ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium?
The canonical SMILES for ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium is Cc1[c-]ccc[n+]1[O-].[CH2-]C.[Y].
What is the InChIKey of ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium?
The InChIKey is MIIUXQRLDAGCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO.C2H5.Y/c1-6-4-2-3-5-7(6)8;1-2;/h2-3,5H,1H3;1H2,2H3;/q2*-1;.
What are the key properties of ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium?
ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium has a molecular weight of 226.09 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-oxido-3H-pyridin-1-ium-3-ide;yttrium is sourced from PubChem (CID 59467982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).