5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate

C13H10Br2N4O6 — CID 157403267

IUPAC5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(Br)cnc1[N+](=O)[O-].O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C8H7BrN2O4.C5H3BrN2O2/c1-15-7(12)3-5-2-6(9)4-10-8(5)11(13)14;6-4-1-2-5(7-3-4)8(9)10/h2,4H,3H2,1H3;1-3H
InChIKeyBNKPAEFOEWPIDM-UHFFFAOYSA-N
MW478.05 g/mol
LogP3.22
Rot. Bonds4

About 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate

5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate (PubChem CID 157403267) has the molecular formula C13H10Br2N4O6 and a molecular weight of 478.05 g/mol. Its IUPAC name is 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate.

Molecular Properties

Compound Name5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate
PubChem CID157403267
Molecular FormulaC13H10Br2N4O6
Molecular Weight478.05 g/mol
Exact Mass475.90
IUPAC Name5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(Br)cnc1[N+](=O)[O-].O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C8H7BrN2O4.C5H3BrN2O2/c1-15-7(12)3-5-2-6(9)4-10-8(5)11(13)14;6-4-1-2-5(7-3-4)8(9)10/h2,4H,3H2,1H3;1-3H
InChIKeyBNKPAEFOEWPIDM-UHFFFAOYSA-N
XLogP3.22
TPSA138.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.05
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134675395
methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate
CID 133097053
methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
CID 133098032
ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
CID 133097965
methyl 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetate
CID 133098665
methyl 2-[5-amino-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134673946
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
5-bromo-2-nitropyridine-3-carboxylic acid
CID 131030308
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 2-(2-methoxy-5-nitro-4-pyridinyl)acetate
CID 11333606
methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate
CID 133097720
azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine
CID 157136653

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate?
The IUPAC name of 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate (CID 157403267) is 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate.
What is the SMILES notation for 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate?
The canonical SMILES for 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate is COC(=O)Cc1cc(Br)cnc1[N+](=O)[O-].O=[N+]([O-])c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate?
The InChIKey is BNKPAEFOEWPIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O4.C5H3BrN2O2/c1-15-7(12)3-5-2-6(9)4-10-8(5)11(13)14;6-4-1-2-5(7-3-4)8(9)10/h2,4H,3H2,1H3;1-3H.
What are the key properties of 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate?
5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate has a molecular weight of 478.05 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate is sourced from PubChem (CID 157403267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).