copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole

C16H13CuN7O8 — CID 72946016

IUPACcopper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
SMILESO=C([O-])c1cc([N+](=O)[O-])cc(C(=O)[O-])c1C(=O)O.[Cu+2].c1ncn(CCCn2cncn2)n1
InChIInChI=1S/C9H5NO8.C7H10N6.Cu/c11-7(12)4-1-3(10(17)18)2-5(8(13)14)6(4)9(15)16;1(2-12-6-8-4-10-12)3-13-7-9-5-11-13;/h1-2H,(H,11,12)(H,13,14)(H,15,16);4-7H,1-3H2;/q;;+2/p-2
InChIKeyJRVRDGPDCHGYFI-UHFFFAOYSA-L
MW494.87 g/mol
LogP-2.02
Rot. Bonds8

About copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole

copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole (PubChem CID 72946016) has the molecular formula C16H13CuN7O8 and a molecular weight of 494.87 g/mol. Its IUPAC name is copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Namecopper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
PubChem CID72946016
Molecular FormulaC16H13CuN7O8
Molecular Weight494.87 g/mol
Exact Mass494.01
IUPAC Namecopper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
SMILESO=C([O-])c1cc([N+](=O)[O-])cc(C(=O)[O-])c1C(=O)O.[Cu+2].c1ncn(CCCn2cncn2)n1
InChIInChI=1S/C9H5NO8.C7H10N6.Cu/c11-7(12)4-1-3(10(17)18)2-5(8(13)14)6(4)9(15)16;1(2-12-6-8-4-10-12)3-13-7-9-5-11-13;/h1-2H,(H,11,12)(H,13,14)(H,15,16);4-7H,1-3H2;/q;;+2/p-2
InChIKeyJRVRDGPDCHGYFI-UHFFFAOYSA-L
XLogP-2.02
TPSA222.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 5-2.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole?
The IUPAC name of copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole (CID 72946016) is copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole.
What is the SMILES notation for copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole?
The canonical SMILES for copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole is O=C([O-])c1cc([N+](=O)[O-])cc(C(=O)[O-])c1C(=O)O.[Cu+2].c1ncn(CCCn2cncn2)n1.
What is the InChIKey of copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole?
The InChIKey is JRVRDGPDCHGYFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H5NO8.C7H10N6.Cu/c11-7(12)4-1-3(10(17)18)2-5(8(13)14)6(4)9(15)16;1(2-12-6-8-4-10-12)3-13-7-9-5-11-13;/h1-2H,(H,11,12)(H,13,14)(H,15,16);4-7H,1-3H2;/q;;+2/p-2.
What are the key properties of copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole?
copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole has a molecular weight of 494.87 g/mol, XLogP of -2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole is sourced from PubChem (CID 72946016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).