4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane

C13H18Br2N2O — CID 163973431

IUPAC4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane
SMILESBrc1ccncc1.C.[2H]CC.[O-][n+]1ccc(Br)cc1
InChIInChI=1S/C5H4BrNO.C5H4BrN.C2H6.CH4/c6-5-1-3-7(8)4-2-5;6-5-1-3-7-4-2-5;1-2;/h1-4H;1-4H;1-2H3;1H4/i;;1D;
InChIKeySSACUFNXBKQPFH-XZVVQQHRSA-N
MW379.11 g/mol
LogP4.59
Rot. Bonds

About 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane

4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane (PubChem CID 163973431) has the molecular formula C13H18Br2N2O and a molecular weight of 379.11 g/mol. Its IUPAC name is 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane.

Molecular Properties

Compound Name4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane
PubChem CID163973431
Molecular FormulaC13H18Br2N2O
Molecular Weight379.11 g/mol
Exact Mass376.98
IUPAC Name4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane
SMILESBrc1ccncc1.C.[2H]CC.[O-][n+]1ccc(Br)cc1
InChIInChI=1S/C5H4BrNO.C5H4BrN.C2H6.CH4/c6-5-1-3-7(8)4-2-5;6-5-1-3-7-4-2-5;1-2;/h1-4H;1-4H;1-2H3;1H4/i;;1D;
InChIKeySSACUFNXBKQPFH-XZVVQQHRSA-N
XLogP4.59
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.11
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane?
The IUPAC name of 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane (CID 163973431) is 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane.
What is the SMILES notation for 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane?
The canonical SMILES for 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane is Brc1ccncc1.C.[2H]CC.[O-][n+]1ccc(Br)cc1.
What is the InChIKey of 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane?
The InChIKey is SSACUFNXBKQPFH-XZVVQQHRSA-N. The full InChI is InChI=1S/C5H4BrNO.C5H4BrN.C2H6.CH4/c6-5-1-3-7(8)4-2-5;6-5-1-3-7-4-2-5;1-2;/h1-4H;1-4H;1-2H3;1H4/i;;1D;.
What are the key properties of 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane?
4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane has a molecular weight of 379.11 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-oxidopyridin-1-ium;4-bromopyridine;deuterioethane;methane is sourced from PubChem (CID 163973431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).