sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate

C13H14Br2ClN4NaO7 — CID 157479190

IUPACsodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate
SMILESCO.COc1ncc([N+](=O)[O-])cc1Br.C[O-].O=[N+]([O-])c1cnc(Cl)c(Br)c1.[Na+]
InChIInChI=1S/C6H5BrN2O3.C5H2BrClN2O2.CH4O.CH3O.Na/c1-12-6-5(7)2-4(3-8-6)9(10)11;6-4-1-3(9(10)11)2-8-5(4)7;2*1-2;/h2-3H,1H3;1-2H;2H,1H3;1H3;/q;;;-1;+1
InChIKeyBVYNSJKVYSUBJC-UHFFFAOYSA-N
MW556.53 g/mol
LogP-0.24
Rot. Bonds3

About sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate

sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate (PubChem CID 157479190) has the molecular formula C13H14Br2ClN4NaO7 and a molecular weight of 556.53 g/mol. Its IUPAC name is sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate.

Molecular Properties

Compound Namesodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate
PubChem CID157479190
Molecular FormulaC13H14Br2ClN4NaO7
Molecular Weight556.53 g/mol
Exact Mass553.88
IUPAC Namesodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate
SMILESCO.COc1ncc([N+](=O)[O-])cc1Br.C[O-].O=[N+]([O-])c1cnc(Cl)c(Br)c1.[Na+]
InChIInChI=1S/C6H5BrN2O3.C5H2BrClN2O2.CH4O.CH3O.Na/c1-12-6-5(7)2-4(3-8-6)9(10)11;6-4-1-3(9(10)11)2-8-5(4)7;2*1-2;/h2-3H,1H3;1-2H;2H,1H3;1H3;/q;;;-1;+1
InChIKeyBVYNSJKVYSUBJC-UHFFFAOYSA-N
XLogP-0.24
TPSA164.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate?
The IUPAC name of sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate (CID 157479190) is sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate.
What is the SMILES notation for sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate?
The canonical SMILES for sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate is CO.COc1ncc([N+](=O)[O-])cc1Br.C[O-].O=[N+]([O-])c1cnc(Cl)c(Br)c1.[Na+].
What is the InChIKey of sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate?
The InChIKey is BVYNSJKVYSUBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3.C5H2BrClN2O2.CH4O.CH3O.Na/c1-12-6-5(7)2-4(3-8-6)9(10)11;6-4-1-3(9(10)11)2-8-5(4)7;2*1-2;/h2-3H,1H3;1-2H;2H,1H3;1H3;/q;;;-1;+1.
What are the key properties of sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate?
sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate has a molecular weight of 556.53 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methoxy-5-nitropyridine;methanol;methanolate is sourced from PubChem (CID 157479190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).