3-bromo-2-methylidenepyridin-3-ylium

C6H5BrN+ — CID 163443651

IUPAC3-bromo-2-methylidenepyridin-3-ylium
SMILESC=C1N=CC=C[C+]1Br
InChIInChI=1S/C6H5BrN/c1-5-6(7)3-2-4-8-5/h2-4H,1H2/q+1
InChIKeyBAQWYTAKGGXFIH-UHFFFAOYSA-N
MW171.02 g/mol
LogP2.07
Rot. Bonds

About 3-bromo-2-methylidenepyridin-3-ylium

3-bromo-2-methylidenepyridin-3-ylium (PubChem CID 163443651) has the molecular formula C6H5BrN+ and a molecular weight of 171.02 g/mol. Its IUPAC name is 3-bromo-2-methylidenepyridin-3-ylium.

Molecular Properties

Compound Name3-bromo-2-methylidenepyridin-3-ylium
PubChem CID163443651
Molecular FormulaC6H5BrN+
Molecular Weight171.02 g/mol
Exact Mass169.96
IUPAC Name3-bromo-2-methylidenepyridin-3-ylium
SMILESC=C1N=CC=C[C+]1Br
InChIInChI=1S/C6H5BrN/c1-5-6(7)3-2-4-8-5/h2-4H,1H2/q+1
InChIKeyBAQWYTAKGGXFIH-UHFFFAOYSA-N
XLogP2.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-2,3-dihydropyridine
CID 18419471
2-methylidene-3H-pyridine
CID 45079590
5-bromo-3H-pyridin-1-ium
CID 57132471
4-Bromo-2,3-dihydropyridine
CID 70109309
5-Bromo-2,3-dihydropyridine
CID 89519181
(Z)-N-[(E)-1-bromoprop-1-en-2-yl]pent-2-en-1-imine
CID 123726836
(2E)-2-ethylidene-3H-pyridine
CID 144553902
(3R)-3-bromo-2,3-dihydropyridine
CID 145160599
6-bromo-4H-azepine
CID 155180597
CID 100984976
CID 100984976
CID 101181744
CID 101181744
(E)-2-bromo-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
CID 168972702

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylidenepyridin-3-ylium?
The IUPAC name of 3-bromo-2-methylidenepyridin-3-ylium (CID 163443651) is 3-bromo-2-methylidenepyridin-3-ylium.
What is the SMILES notation for 3-bromo-2-methylidenepyridin-3-ylium?
The canonical SMILES for 3-bromo-2-methylidenepyridin-3-ylium is C=C1N=CC=C[C+]1Br.
What is the InChIKey of 3-bromo-2-methylidenepyridin-3-ylium?
The InChIKey is BAQWYTAKGGXFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN/c1-5-6(7)3-2-4-8-5/h2-4H,1H2/q+1.
What are the key properties of 3-bromo-2-methylidenepyridin-3-ylium?
3-bromo-2-methylidenepyridin-3-ylium has a molecular weight of 171.02 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylidenepyridin-3-ylium is sourced from PubChem (CID 163443651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).