sodium;pyrrole-2,5-dione;acetate

C6H6NNaO4 — CID 174944502

IUPACsodium;pyrrole-2,5-dione;acetate
SMILESCC(=O)[O-].O=C1C=CC(=O)N1.[Na+]
InChIInChI=1S/C4H3NO2.C2H4O2.Na/c6-3-1-2-4(7)5-3;1-2(3)4;/h1-2H,(H,5,6,7);1H3,(H,3,4);/q;;+1/p-1
InChIKeyLOBXCROLOSQYBB-UHFFFAOYSA-M
MW179.11 g/mol
LogP-5.04
Rot. Bonds

About sodium;pyrrole-2,5-dione;acetate

sodium;pyrrole-2,5-dione;acetate (PubChem CID 174944502) has the molecular formula C6H6NNaO4 and a molecular weight of 179.11 g/mol. Its IUPAC name is sodium;pyrrole-2,5-dione;acetate.

Molecular Properties

Compound Namesodium;pyrrole-2,5-dione;acetate
PubChem CID174944502
Molecular FormulaC6H6NNaO4
Molecular Weight179.11 g/mol
Exact Mass179.02
IUPAC Namesodium;pyrrole-2,5-dione;acetate
SMILESCC(=O)[O-].O=C1C=CC(=O)N1.[Na+]
InChIInChI=1S/C4H3NO2.C2H4O2.Na/c6-3-1-2-4(7)5-3;1-2(3)4;/h1-2H,(H,5,6,7);1H3,(H,3,4);/q;;+1/p-1
InChIKeyLOBXCROLOSQYBB-UHFFFAOYSA-M
XLogP-5.04
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.11
LogP ≤ 5-5.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;pyrrole-2,5-dione
CID 173235296
pyrrole-2,5-dione;sulfane
CID 87579772
propanoyl chloride;pyrrole-2,5-dione
CID 71339860
ethenyl acetate;pyrrole-2,5-dione
CID 22164001
nonasodium;nonaacetate
CID 173443222
pyrrole-2,5-dione;sulfurous acid
CID 159001370
acetic acid;1-hydroxypyrrolidine-2,5-dione;pyrrole-2,5-dione
CID 175311081
N-ethylhydroxylamine;pyrrole-2,5-dione
CID 174604531
sodium;acetate;trihydrofluoride
CID 172761892
sodium;acetate;trihydrate
CID 23665404
sodium;hydron;triacetate
CID 173121634
trisodium;acetate;carbonate
CID 169079974

Frequently Asked Questions

What is the IUPAC name of sodium;pyrrole-2,5-dione;acetate?
The IUPAC name of sodium;pyrrole-2,5-dione;acetate (CID 174944502) is sodium;pyrrole-2,5-dione;acetate.
What is the SMILES notation for sodium;pyrrole-2,5-dione;acetate?
The canonical SMILES for sodium;pyrrole-2,5-dione;acetate is CC(=O)[O-].O=C1C=CC(=O)N1.[Na+].
What is the InChIKey of sodium;pyrrole-2,5-dione;acetate?
The InChIKey is LOBXCROLOSQYBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3NO2.C2H4O2.Na/c6-3-1-2-4(7)5-3;1-2(3)4;/h1-2H,(H,5,6,7);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;pyrrole-2,5-dione;acetate?
sodium;pyrrole-2,5-dione;acetate has a molecular weight of 179.11 g/mol, XLogP of -5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;pyrrole-2,5-dione;acetate is sourced from PubChem (CID 174944502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).