zinc 5-nitrosobenzene-1,3-dicarboxylate

C8H3NO5Zn — CID 174881003

IUPACzinc 5-nitrosobenzene-1,3-dicarboxylate
SMILESO=Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1.[Zn+2]
InChIInChI=1S/C8H5NO5.Zn/c10-7(11)4-1-5(8(12)13)3-6(2-4)9-14;/h1-3H,(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyQIDBBYIJASPJKX-UHFFFAOYSA-L
MW258.50 g/mol
LogP-1.19
Rot. Bonds3

About zinc 5-nitrosobenzene-1,3-dicarboxylate

zinc 5-nitrosobenzene-1,3-dicarboxylate (PubChem CID 174881003) has the molecular formula C8H3NO5Zn and a molecular weight of 258.50 g/mol. Its IUPAC name is zinc 5-nitrosobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namezinc 5-nitrosobenzene-1,3-dicarboxylate
PubChem CID174881003
Molecular FormulaC8H3NO5Zn
Molecular Weight258.50 g/mol
Exact Mass256.93
IUPAC Namezinc 5-nitrosobenzene-1,3-dicarboxylate
SMILESO=Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1.[Zn+2]
InChIInChI=1S/C8H5NO5.Zn/c10-7(11)4-1-5(8(12)13)3-6(2-4)9-14;/h1-3H,(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyQIDBBYIJASPJKX-UHFFFAOYSA-L
XLogP-1.19
TPSA109.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc 5-nitrosobenzene-1,3-dicarboxylate?
The IUPAC name of zinc 5-nitrosobenzene-1,3-dicarboxylate (CID 174881003) is zinc 5-nitrosobenzene-1,3-dicarboxylate.
What is the SMILES notation for zinc 5-nitrosobenzene-1,3-dicarboxylate?
The canonical SMILES for zinc 5-nitrosobenzene-1,3-dicarboxylate is O=Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1.[Zn+2].
What is the InChIKey of zinc 5-nitrosobenzene-1,3-dicarboxylate?
The InChIKey is QIDBBYIJASPJKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H5NO5.Zn/c10-7(11)4-1-5(8(12)13)3-6(2-4)9-14;/h1-3H,(H,10,11)(H,12,13);/q;+2/p-2.
What are the key properties of zinc 5-nitrosobenzene-1,3-dicarboxylate?
zinc 5-nitrosobenzene-1,3-dicarboxylate has a molecular weight of 258.50 g/mol, XLogP of -1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-nitrosobenzene-1,3-dicarboxylate is sourced from PubChem (CID 174881003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).