barium(2+);bis(5-imino-5-oxido-2-oxopentanoate)

C10H10BaN2O8-2 — CID 170987959

IUPACbarium(2+);bis(5-imino-5-oxido-2-oxopentanoate)
SMILES[Ba+2].[H]/N=C(/[O-])CCC(=O)C(=O)[O-].[H]/N=C(\[O-])CCC(=O)C(=O)[O-]
InChIInChI=1S/2C5H7NO4.Ba/c2*6-4(8)2-1-3(7)5(9)10;/h2*1-2H2,(H2,6,8)(H,9,10);/q;;+2/p-4
InChIKeyAZGCTNYYMIMSIL-UHFFFAOYSA-J
MW423.52 g/mol
LogP-5.53
Rot. Bonds8

About barium(2+);bis(5-imino-5-oxido-2-oxopentanoate)

barium(2+);bis(5-imino-5-oxido-2-oxopentanoate) (PubChem CID 170987959) has the molecular formula C10H10BaN2O8-2 and a molecular weight of 423.52 g/mol. Its IUPAC name is barium(2+);bis(5-imino-5-oxido-2-oxopentanoate).

Molecular Properties

Compound Namebarium(2+);bis(5-imino-5-oxido-2-oxopentanoate)
PubChem CID170987959
Molecular FormulaC10H10BaN2O8-2
Molecular Weight423.52 g/mol
Exact Mass423.95
IUPAC Namebarium(2+);bis(5-imino-5-oxido-2-oxopentanoate)
SMILES[Ba+2].[H]/N=C(/[O-])CCC(=O)C(=O)[O-].[H]/N=C(\[O-])CCC(=O)C(=O)[O-]
InChIInChI=1S/2C5H7NO4.Ba/c2*6-4(8)2-1-3(7)5(9)10;/h2*1-2H2,(H2,6,8)(H,9,10);/q;;+2/p-4
InChIKeyAZGCTNYYMIMSIL-UHFFFAOYSA-J
XLogP-5.53
TPSA208.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 5-5.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

zinc 2-oxopentanedioate
CID 10236089
strontium 2-oxopentanedioate
CID 11276308
ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)
CID 158288626
cerium;oxalate
CID 8762
strontium;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate
CID 160568269
ethanimidamide;titanium(4+);tetraacetate
CID 158045448
hydron;propanimidate;hydrochloride
CID 173251815
dipotassium;oxocopper;carbonate
CID 172770959
barium(2+);hydron;oxalate
CID 173256808
potassium 3-hydroxy-2-oxopropanoate
CID 117064470
2-iminopentan-3-one;methanol
CID 144635571
2-azaniumylpentanedioate;2-oxopentanedioate
CID 158602058

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(5-imino-5-oxido-2-oxopentanoate)?
The IUPAC name of barium(2+);bis(5-imino-5-oxido-2-oxopentanoate) (CID 170987959) is barium(2+);bis(5-imino-5-oxido-2-oxopentanoate).
What is the SMILES notation for barium(2+);bis(5-imino-5-oxido-2-oxopentanoate)?
The canonical SMILES for barium(2+);bis(5-imino-5-oxido-2-oxopentanoate) is [Ba+2].[H]/N=C(/[O-])CCC(=O)C(=O)[O-].[H]/N=C(\[O-])CCC(=O)C(=O)[O-].
What is the InChIKey of barium(2+);bis(5-imino-5-oxido-2-oxopentanoate)?
The InChIKey is AZGCTNYYMIMSIL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C5H7NO4.Ba/c2*6-4(8)2-1-3(7)5(9)10;/h2*1-2H2,(H2,6,8)(H,9,10);/q;;+2/p-4.
What are the key properties of barium(2+);bis(5-imino-5-oxido-2-oxopentanoate)?
barium(2+);bis(5-imino-5-oxido-2-oxopentanoate) has a molecular weight of 423.52 g/mol, XLogP of -5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(5-imino-5-oxido-2-oxopentanoate) is sourced from PubChem (CID 170987959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).