2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate

C14H15BrN4O5 — CID 159377572

IUPAC2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(N)c(C)cn1.Cc1c[n+]([O-])c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2.C6H5BrN2O3/c1-5-4-10-7(3-6(5)9)8(11)12-2;1-4-3-8(10)6(7)2-5(4)9(11)12/h3-4H,1-2H3,(H2,9,10);2-3H,1H3
InChIKeyLKMYKUOFZGDASW-UHFFFAOYSA-N
MW399.20 g/mol
LogP2.06
Rot. Bonds2

About 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate

2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate (PubChem CID 159377572) has the molecular formula C14H15BrN4O5 and a molecular weight of 399.20 g/mol. Its IUPAC name is 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate
PubChem CID159377572
Molecular FormulaC14H15BrN4O5
Molecular Weight399.20 g/mol
Exact Mass398.02
IUPAC Name2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(N)c(C)cn1.Cc1c[n+]([O-])c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2.C6H5BrN2O3/c1-5-4-10-7(3-6(5)9)8(11)12-2;1-4-3-8(10)6(7)2-5(4)9(11)12/h3-4H,1-2H3,(H2,9,10);2-3H,1H3
InChIKeyLKMYKUOFZGDASW-UHFFFAOYSA-N
XLogP2.06
TPSA135.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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

methyl 4-chloro-5-nitropyridine-2-carboxylate
CID 130849623
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097202
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
4-amino-N,5-dimethylpyridine-2-carboxamide
CID 153471844
6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine
CID 168882407
methyl 5-acetamido-4-aminopyridine-2-carboxylate
CID 86044714
methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate
CID 86602115
methyl 4-methyl-5-propan-2-ylpyridine-2-carboxylate
CID 130210234
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate?
The IUPAC name of 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate (CID 159377572) is 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate.
What is the SMILES notation for 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate?
The canonical SMILES for 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate is COC(=O)c1cc(N)c(C)cn1.Cc1c[n+]([O-])c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate?
The InChIKey is LKMYKUOFZGDASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.C6H5BrN2O3/c1-5-4-10-7(3-6(5)9)8(11)12-2;1-4-3-8(10)6(7)2-5(4)9(11)12/h3-4H,1-2H3,(H2,9,10);2-3H,1H3.
What are the key properties of 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate?
2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate has a molecular weight of 399.20 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate is sourced from PubChem (CID 159377572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).