5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium

C7H10BrNO — CID 122553645

IUPAC5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium
SMILESCC1=CC(Br)=C[N+](C)([O-])C1
InChIInChI=1S/C7H10BrNO/c1-6-3-7(8)5-9(2,10)4-6/h3,5H,4H2,1-2H3
InChIKeyRRISXEUMTJYTLU-UHFFFAOYSA-N
MW204.07 g/mol
LogP2.13
Rot. Bonds

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

5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium (PubChem CID 122553645) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium
PubChem CID122553645
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium
SMILESCC1=CC(Br)=C[N+](C)([O-])C1
InChIInChI=1S/C7H10BrNO/c1-6-3-7(8)5-9(2,10)4-6/h3,5H,4H2,1-2H3
InChIKeyRRISXEUMTJYTLU-UHFFFAOYSA-N
XLogP2.13
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium?
The IUPAC name of 5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium (CID 122553645) is 5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium.
What is the SMILES notation for 5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium?
The canonical SMILES for 5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium is CC1=CC(Br)=C[N+](C)([O-])C1.
What is the InChIKey of 5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium?
The InChIKey is RRISXEUMTJYTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-6-3-7(8)5-9(2,10)4-6/h3,5H,4H2,1-2H3.
What are the key properties of 5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium?
5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium has a molecular weight of 204.07 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-1-oxido-2H-pyridin-1-ium is sourced from PubChem (CID 122553645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).