methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate

C13H10BrN3O4 — CID 114403475

IUPACmethyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Nc2cccc(Br)c2)n1
InChIInChI=1S/C13H10BrN3O4/c1-21-13(18)10-5-6-11(17(19)20)12(16-10)15-9-4-2-3-8(14)7-9/h2-7H,1H3,(H,15,16)
InChIKeyNOQNCSLXEUBZFM-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.28
Rot. Bonds4

About methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate

methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate (PubChem CID 114403475) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate
PubChem CID114403475
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Namemethyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Nc2cccc(Br)c2)n1
InChIInChI=1S/C13H10BrN3O4/c1-21-13(18)10-5-6-11(17(19)20)12(16-10)15-9-4-2-3-8(14)7-9/h2-7H,1H3,(H,15,16)
InChIKeyNOQNCSLXEUBZFM-UHFFFAOYSA-N
XLogP3.28
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate
CID 114403655
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate
CID 172532230
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697
methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate
CID 114403292
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497
methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
CID 171495729
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate (CID 114403475) is methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(Nc2cccc(Br)c2)n1.
What is the InChIKey of methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate?
The InChIKey is NOQNCSLXEUBZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c1-21-13(18)10-5-6-11(17(19)20)12(16-10)15-9-4-2-3-8(14)7-9/h2-7H,1H3,(H,15,16).
What are the key properties of methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate?
methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate has a molecular weight of 352.14 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).