1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium

C7H12NO+ — CID 90725072

IUPAC1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium
SMILESCC1C=CC=[N+](O)C1C
InChIInChI=1S/C7H12NO/c1-6-4-3-5-8(9)7(6)2/h3-7,9H,1-2H3/q+1
InChIKeyKOLASNUJKRHLSM-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.05
Rot. Bonds

About 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium

1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium (PubChem CID 90725072) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium
PubChem CID90725072
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Name1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium
SMILESCC1C=CC=[N+](O)C1C
InChIInChI=1S/C7H12NO/c1-6-4-3-5-8(9)7(6)2/h3-7,9H,1-2H3/q+1
InChIKeyKOLASNUJKRHLSM-UHFFFAOYSA-N
XLogP1.05
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium (CID 90725072) is 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium is CC1C=CC=[N+](O)C1C.
What is the InChIKey of 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium?
The InChIKey is KOLASNUJKRHLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO/c1-6-4-3-5-8(9)7(6)2/h3-7,9H,1-2H3/q+1.
What are the key properties of 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium?
1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium has a molecular weight of 126.18 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,3-dimethyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 90725072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).