2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate

C18H10Br3FN4O6 — CID 161294381

IUPAC2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2ncc(Br)cc2[N+](=O)[O-])c1.O=[N+]([O-])c1cc(Br)cnc1Br
InChIInChI=1S/C13H8BrFN2O4.C5H2Br2N2O2/c1-21-13(18)7-2-3-10(15)9(4-7)12-11(17(19)20)5-8(14)6-16-12;6-3-1-4(9(10)11)5(7)8-2-3/h2-6H,1H3;1-2H
InChIKeyVGTYIIYUSDOKDL-UHFFFAOYSA-N
MW637.01 g/mol
LogP5.86
Rot. Bonds4

About 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate

2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate (PubChem CID 161294381) has the molecular formula C18H10Br3FN4O6 and a molecular weight of 637.01 g/mol. Its IUPAC name is 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate.

Molecular Properties

Compound Name2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate
PubChem CID161294381
Molecular FormulaC18H10Br3FN4O6
Molecular Weight637.01 g/mol
Exact Mass633.81
IUPAC Name2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2ncc(Br)cc2[N+](=O)[O-])c1.O=[N+]([O-])c1cc(Br)cnc1Br
InChIInChI=1S/C13H8BrFN2O4.C5H2Br2N2O2/c1-21-13(18)7-2-3-10(15)9(4-7)12-11(17(19)20)5-8(14)6-16-12;6-3-1-4(9(10)11)5(7)8-2-3/h2-6H,1H3;1-2H
InChIKeyVGTYIIYUSDOKDL-UHFFFAOYSA-N
XLogP5.86
TPSA138.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.01
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate
CID 142563885
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate
CID 164588673
methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate
CID 122622859
methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate
CID 115512499
5-bromo-2-(4-chloro-3,5-difluorophenyl)-3-nitropyridine
CID 118196265
methyl 3-bromoquinoline-7-carboxylate
CID 117100290
methyl 3-nitro-4-pyridin-4-ylbenzoate
CID 46317476
methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate
CID 115512427
methyl 3-[(5-bromopyridine-2-carbonyl)amino]-4-fluorobenzoate
CID 62953371
methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106898494
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate?
The IUPAC name of 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate (CID 161294381) is 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate.
What is the SMILES notation for 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate?
The canonical SMILES for 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate is COC(=O)c1ccc(F)c(-c2ncc(Br)cc2[N+](=O)[O-])c1.O=[N+]([O-])c1cc(Br)cnc1Br.
What is the InChIKey of 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate?
The InChIKey is VGTYIIYUSDOKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O4.C5H2Br2N2O2/c1-21-13(18)7-2-3-10(15)9(4-7)12-11(17(19)20)5-8(14)6-16-12;6-3-1-4(9(10)11)5(7)8-2-3/h2-6H,1H3;1-2H.
What are the key properties of 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate?
2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate has a molecular weight of 637.01 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate is sourced from PubChem (CID 161294381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).