1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium

C7H13NO — CID 12581454

IUPAC1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
SMILESCC1=CCC[N+](C)([O-])C1
InChIInChI=1S/C7H13NO/c1-7-4-3-5-8(2,9)6-7/h4H,3,5-6H2,1-2H3
InChIKeyAPTXQWUCXWZLNE-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.28
Rot. Bonds

About 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium

1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium (PubChem CID 12581454) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
PubChem CID12581454
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
SMILESCC1=CCC[N+](C)([O-])C1
InChIInChI=1S/C7H13NO/c1-7-4-3-5-8(2,9)6-7/h4H,3,5-6H2,1-2H3
InChIKeyAPTXQWUCXWZLNE-UHFFFAOYSA-N
XLogP1.28
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
The IUPAC name of 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium (CID 12581454) is 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium is CC1=CCC[N+](C)([O-])C1.
What is the InChIKey of 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
The InChIKey is APTXQWUCXWZLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7-4-3-5-8(2,9)6-7/h4H,3,5-6H2,1-2H3.
What are the key properties of 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium has a molecular weight of 127.19 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 12581454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).