carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate

C17H15Br3N4O8 — CID 159788400

IUPACcarbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate
SMILESCCOC(=O)C(CC)c1ncc([N+](=O)[O-])cc1Br.O=C=O.O=[N+]([O-])c1cnc(Br)c(Br)c1
InChIInChI=1S/C11H13BrN2O4.C5H2Br2N2O2.CO2/c1-3-8(11(15)18-4-2)10-9(12)5-7(6-13-10)14(16)17;6-4-1-3(9(10)11)2-8-5(4)7;2-1-3/h5-6,8H,3-4H2,1-2H3;1-2H;
InChIKeyNIGCBEHCFFRVHG-UHFFFAOYSA-N
MW643.04 g/mol
LogP4.74
Rot. Bonds6

About carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate

carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate (PubChem CID 159788400) has the molecular formula C17H15Br3N4O8 and a molecular weight of 643.04 g/mol. Its IUPAC name is carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate.

Molecular Properties

Compound Namecarbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate
PubChem CID159788400
Molecular FormulaC17H15Br3N4O8
Molecular Weight643.04 g/mol
Exact Mass639.84
IUPAC Namecarbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate
SMILESCCOC(=O)C(CC)c1ncc([N+](=O)[O-])cc1Br.O=C=O.O=[N+]([O-])c1cnc(Br)c(Br)c1
InChIInChI=1S/C11H13BrN2O4.C5H2Br2N2O2.CO2/c1-3-8(11(15)18-4-2)10-9(12)5-7(6-13-10)14(16)17;6-4-1-3(9(10)11)2-8-5(4)7;2-1-3/h5-6,8H,3-4H2,1-2H3;1-2H;
InChIKeyNIGCBEHCFFRVHG-UHFFFAOYSA-N
XLogP4.74
TPSA172.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.04
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one
CID 79524584
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
2-bromo-3-ethoxy-5-nitropyridine
CID 119000292
3-bromo-2-(difluoromethyl)-5-nitropyridine
CID 130095069
ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 79523362
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine
CID 79523633
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700372

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate?
The IUPAC name of carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate (CID 159788400) is carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate.
What is the SMILES notation for carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate?
The canonical SMILES for carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate is CCOC(=O)C(CC)c1ncc([N+](=O)[O-])cc1Br.O=C=O.O=[N+]([O-])c1cnc(Br)c(Br)c1.
What is the InChIKey of carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate?
The InChIKey is NIGCBEHCFFRVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4.C5H2Br2N2O2.CO2/c1-3-8(11(15)18-4-2)10-9(12)5-7(6-13-10)14(16)17;6-4-1-3(9(10)11)2-8-5(4)7;2-1-3/h5-6,8H,3-4H2,1-2H3;1-2H;.
What are the key properties of carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate?
carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate has a molecular weight of 643.04 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate is sourced from PubChem (CID 159788400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).