calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate

C7H4CaN2O5 — CID 175535209

IUPACcalcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate
SMILESO=C([O-])[O-].O=C1Nc2cc[nH]c2C1=O.[Ca+2]
InChIInChI=1S/C6H4N2O2.CH2O3.Ca/c9-5-4-3(1-2-7-4)8-6(5)10;2-1(3)4;/h1-2,7H,(H,8,9,10);(H2,2,3,4);/q;;+2/p-2
InChIKeyHWNJLVSALOENBJ-UHFFFAOYSA-L
MW236.20 g/mol
LogP-2.68
Rot. Bonds

About calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate

calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate (PubChem CID 175535209) has the molecular formula C7H4CaN2O5 and a molecular weight of 236.20 g/mol. Its IUPAC name is calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate.

Molecular Properties

Compound Namecalcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate
PubChem CID175535209
Molecular FormulaC7H4CaN2O5
Molecular Weight236.20 g/mol
Exact Mass235.97
IUPAC Namecalcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate
SMILESO=C([O-])[O-].O=C1Nc2cc[nH]c2C1=O.[Ca+2]
InChIInChI=1S/C6H4N2O2.CH2O3.Ca/c9-5-4-3(1-2-7-4)8-6(5)10;2-1(3)4;/h1-2,7H,(H,8,9,10);(H2,2,3,4);/q;;+2/p-2
InChIKeyHWNJLVSALOENBJ-UHFFFAOYSA-L
XLogP-2.68
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate?
The IUPAC name of calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate (CID 175535209) is calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate.
What is the SMILES notation for calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate?
The canonical SMILES for calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate is O=C([O-])[O-].O=C1Nc2cc[nH]c2C1=O.[Ca+2].
What is the InChIKey of calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate?
The InChIKey is HWNJLVSALOENBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H4N2O2.CH2O3.Ca/c9-5-4-3(1-2-7-4)8-6(5)10;2-1(3)4;/h1-2,7H,(H,8,9,10);(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate?
calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate has a molecular weight of 236.20 g/mol, XLogP of -2.68, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate is sourced from PubChem (CID 175535209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).