4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide

C7H9BrNO+ — CID 175885619

IUPAC4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide
SMILESCC1=CC(Br)=CC(C)[N+]1=O
InChIInChI=1S/C7H9BrNO/c1-5-3-7(8)4-6(2)9(5)10/h3-5H,1-2H3/q+1
InChIKeyNTQILVWTXMPSAR-UHFFFAOYSA-N
MW203.06 g/mol
LogP2.35
Rot. Bonds

About 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide

4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide (PubChem CID 175885619) has the molecular formula C7H9BrNO+ and a molecular weight of 203.06 g/mol. Its IUPAC name is 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide.

Molecular Properties

Compound Name4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide
PubChem CID175885619
Molecular FormulaC7H9BrNO+
Molecular Weight203.06 g/mol
Exact Mass201.99
IUPAC Name4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide
SMILESCC1=CC(Br)=CC(C)[N+]1=O
InChIInChI=1S/C7H9BrNO/c1-5-3-7(8)4-6(2)9(5)10/h3-5H,1-2H3/q+1
InChIKeyNTQILVWTXMPSAR-UHFFFAOYSA-N
XLogP2.35
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.06
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide?
The IUPAC name of 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide (CID 175885619) is 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide.
What is the SMILES notation for 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide?
The canonical SMILES for 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide is CC1=CC(Br)=CC(C)[N+]1=O.
What is the InChIKey of 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide?
The InChIKey is NTQILVWTXMPSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrNO/c1-5-3-7(8)4-6(2)9(5)10/h3-5H,1-2H3/q+1.
What are the key properties of 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide?
4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide has a molecular weight of 203.06 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethyl-2H-pyridin-1-ium 1-oxide is sourced from PubChem (CID 175885619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).