copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate

C14H18CuN2O10+2 — CID 158176086

IUPACcopper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate
SMILESO.O.O=C(O)CCN1C(=O)C=CC1=O.O=C(O)CCN1C(=O)C=CC1=O.[Cu+2]
InChIInChI=1S/2C7H7NO4.Cu.2H2O/c2*9-5-1-2-6(10)8(5)4-3-7(11)12;;;/h2*1-2H,3-4H2,(H,11,12);;2*1H2/q;;+2;;
InChIKeyRNIIVUBKTSBWPY-UHFFFAOYSA-N
MW437.85 g/mol
LogP-2.88
Rot. Bonds6

About copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate

copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate (PubChem CID 158176086) has the molecular formula C14H18CuN2O10+2 and a molecular weight of 437.85 g/mol. Its IUPAC name is copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate.

Molecular Properties

Compound Namecopper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate
PubChem CID158176086
Molecular FormulaC14H18CuN2O10+2
Molecular Weight437.85 g/mol
Exact Mass437.02
IUPAC Namecopper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate
SMILESO.O.O=C(O)CCN1C(=O)C=CC1=O.O=C(O)CCN1C(=O)C=CC1=O.[Cu+2]
InChIInChI=1S/2C7H7NO4.Cu.2H2O/c2*9-5-1-2-6(10)8(5)4-3-7(11)12;;;/h2*1-2H,3-4H2,(H,11,12);;2*1H2/q;;+2;;
InChIKeyRNIIVUBKTSBWPY-UHFFFAOYSA-N
XLogP-2.88
TPSA212.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 5-2.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Maleimidopropionic acid
CID 573621
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 160982732
N-(2-carboxyethyl)-N-[2-(2,5-dihydro-2,5-dioxo-1H-beta-alanine
CID 20740629
3-[3-[(2,5-Dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid
CID 20977533
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;hydrochloride
CID 24763400
3-Maleimidopropionic anhydride
CID 53790570
3-(2,5-Dioxopyrrol-1-yl)-2-methylpropanoic acid
CID 62674312
3-(2,5-Dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid
CID 67597575
CID 89906920
CID 89906920
2-(2,5-Dioxopyrrol-1-yl)propanoic acid;3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 89906921
3-[[2-Carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
CID 118483293

Frequently Asked Questions

What is the IUPAC name of copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate?
The IUPAC name of copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate (CID 158176086) is copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate.
What is the SMILES notation for copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate?
The canonical SMILES for copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate is O.O.O=C(O)CCN1C(=O)C=CC1=O.O=C(O)CCN1C(=O)C=CC1=O.[Cu+2].
What is the InChIKey of copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate?
The InChIKey is RNIIVUBKTSBWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO4.Cu.2H2O/c2*9-5-1-2-6(10)8(5)4-3-7(11)12;;;/h2*1-2H,3-4H2,(H,11,12);;2*1H2/q;;+2;;.
What are the key properties of copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate?
copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate has a molecular weight of 437.85 g/mol, XLogP of -2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid);dihydrate is sourced from PubChem (CID 158176086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).