2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium

C6H6BrN2O4+ — CID 164601843

IUPAC2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium
SMILESCOc1c[n+](O)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H6BrN2O4/c1-13-5-3-8(10)6(7)2-4(5)9(11)12/h2-3,10H,1H3/q+1
InChIKeyUDXVPDPIPPPXJE-UHFFFAOYSA-N
MW250.03 g/mol
LogP0.89
Rot. Bonds2

About 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium

2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium (PubChem CID 164601843) has the molecular formula C6H6BrN2O4+ and a molecular weight of 250.03 g/mol. Its IUPAC name is 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium.

Molecular Properties

Compound Name2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium
PubChem CID164601843
Molecular FormulaC6H6BrN2O4+
Molecular Weight250.03 g/mol
Exact Mass248.95
IUPAC Name2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium
SMILESCOc1c[n+](O)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H6BrN2O4/c1-13-5-3-8(10)6(7)2-4(5)9(11)12/h2-3,10H,1H3/q+1
InChIKeyUDXVPDPIPPPXJE-UHFFFAOYSA-N
XLogP0.89
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.03
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine
CID 168882407
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
2-bromo-3,6-dimethoxy-5-nitropyridine
CID 172541269

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium?
The IUPAC name of 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium (CID 164601843) is 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium.
What is the SMILES notation for 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium?
The canonical SMILES for 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium is COc1c[n+](O)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium?
The InChIKey is UDXVPDPIPPPXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN2O4/c1-13-5-3-8(10)6(7)2-4(5)9(11)12/h2-3,10H,1H3/q+1.
What are the key properties of 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium?
2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium has a molecular weight of 250.03 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-hydroxy-5-methoxy-4-nitropyridin-1-ium is sourced from PubChem (CID 164601843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).