6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide

C6H7BrNO+ — CID 6332195

IUPAC6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide
SMILESCC1C=CC=C(Br)[N+]1=O
InChIInChI=1S/C6H7BrNO/c1-5-3-2-4-6(7)8(5)9/h2-5H,1H3/q+1
InChIKeyZJWFHAWLNHACJF-UHFFFAOYSA-N
MW189.03 g/mol
LogP1.96
Rot. Bonds

About 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide

6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide (PubChem CID 6332195) has the molecular formula C6H7BrNO+ and a molecular weight of 189.03 g/mol. Its IUPAC name is 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide.

Molecular Properties

Compound Name6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide
PubChem CID6332195
Molecular FormulaC6H7BrNO+
Molecular Weight189.03 g/mol
Exact Mass187.97
IUPAC Name6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide
SMILESCC1C=CC=C(Br)[N+]1=O
InChIInChI=1S/C6H7BrNO/c1-5-3-2-4-6(7)8(5)9/h2-5H,1H3/q+1
InChIKeyZJWFHAWLNHACJF-UHFFFAOYSA-N
XLogP1.96
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.03
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175885619
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CID 173469875
5-ethyl-1-methylcyclopenta-1,3-diene;zirconium
CID 174480291
5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 163532881
(2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium
CID 58153279
5-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 71400816
2,6-dimethyl-1-oxo-2H-pyridin-1-ium-4-amine
CID 6332216
2-bromo-7-hydroxy-3-propan-2-ylcyclohepta-3,5-dien-1-one
CID 118155001
1,5-dimethyl-4a,8a-dihydronaphthalene
CID 15555373
1-(2-bromocyclopenta-2,4-dien-1-yl)sulfinyl-4-methylbenzene
CID 102320988
5-methylcyclohexa-1,3-diene-1-sulfonamide
CID 134238552
3,6-dimethylcyclohex-4-ene-1,2-diol
CID 57145971

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide?
The IUPAC name of 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide (CID 6332195) is 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide.
What is the SMILES notation for 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide?
The canonical SMILES for 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide is CC1C=CC=C(Br)[N+]1=O.
What is the InChIKey of 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide?
The InChIKey is ZJWFHAWLNHACJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrNO/c1-5-3-2-4-6(7)8(5)9/h2-5H,1H3/q+1.
What are the key properties of 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide?
6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide has a molecular weight of 189.03 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-2H-pyridin-1-ium 1-oxide is sourced from PubChem (CID 6332195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).