cadmium(2+);5-nitrobenzene-1,3-dicarboxylate

C8H3CdNO6 — CID 175010901

IUPACcadmium(2+);5-nitrobenzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])cc([N+](=O)[O-])c1.[Cd+2]
InChIInChI=1S/C8H5NO6.Cd/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-3H,(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyMONMPKWQTYHPHU-UHFFFAOYSA-L
MW321.53 g/mol
LogP-1.68
Rot. Bonds3

About cadmium(2+);5-nitrobenzene-1,3-dicarboxylate

cadmium(2+);5-nitrobenzene-1,3-dicarboxylate (PubChem CID 175010901) has the molecular formula C8H3CdNO6 and a molecular weight of 321.53 g/mol. Its IUPAC name is cadmium(2+);5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namecadmium(2+);5-nitrobenzene-1,3-dicarboxylate
PubChem CID175010901
Molecular FormulaC8H3CdNO6
Molecular Weight321.53 g/mol
Exact Mass322.90
IUPAC Namecadmium(2+);5-nitrobenzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])cc([N+](=O)[O-])c1.[Cd+2]
InChIInChI=1S/C8H5NO6.Cd/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-3H,(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyMONMPKWQTYHPHU-UHFFFAOYSA-L
XLogP-1.68
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(4-carboxylatophenyl)-5-nitrobenzoate
CID 86307666
bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)
CID 139176745
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
4-nitrobenzoate;vanadium
CID 172712620
3,5-dinitrobenzamide;hydrochloride
CID 172864761
[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium
CID 7072769
[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone
CID 12070506
2-amino-1-(3,5-dinitrophenyl)ethanone
CID 165357748
4-(4-nitrobenzoyl)benzoate
CID 6943506
tris(3,5-dinitrophenol);samarium
CID 10818480
5-nitrobenzene-1,2,3-triol
CID 19910425
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of cadmium(2+);5-nitrobenzene-1,3-dicarboxylate (CID 175010901) is cadmium(2+);5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for cadmium(2+);5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for cadmium(2+);5-nitrobenzene-1,3-dicarboxylate is O=C([O-])c1cc(C(=O)[O-])cc([N+](=O)[O-])c1.[Cd+2].
What is the InChIKey of cadmium(2+);5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is MONMPKWQTYHPHU-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H5NO6.Cd/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-3H,(H,10,11)(H,12,13);/q;+2/p-2.
What are the key properties of cadmium(2+);5-nitrobenzene-1,3-dicarboxylate?
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 321.53 g/mol, XLogP of -1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 175010901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).