barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate

C8H10BaN2O7 — CID 139196931

IUPACbarium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate
SMILESO.O=C([O-])CN1CC(=O)N(CC(=O)[O-])CC1=O.[Ba+2]
InChIInChI=1S/C8H10N2O6.Ba.H2O/c11-5-1-9(3-7(13)14)6(12)2-10(5)4-8(15)16;;/h1-4H2,(H,13,14)(H,15,16);;1H2/q;+2;/p-2
InChIKeyGRAKIIMJLBNVJP-UHFFFAOYSA-L
MW383.50 g/mol
LogP-6.05
Rot. Bonds4

About barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate

barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate (PubChem CID 139196931) has the molecular formula C8H10BaN2O7 and a molecular weight of 383.50 g/mol. Its IUPAC name is barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate.

Molecular Properties

Compound Namebarium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate
PubChem CID139196931
Molecular FormulaC8H10BaN2O7
Molecular Weight383.50 g/mol
Exact Mass383.95
IUPAC Namebarium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate
SMILESO.O=C([O-])CN1CC(=O)N(CC(=O)[O-])CC1=O.[Ba+2]
InChIInChI=1S/C8H10N2O6.Ba.H2O/c11-5-1-9(3-7(13)14)6(12)2-10(5)4-8(15)16;;/h1-4H2,(H,13,14)(H,15,16);;1H2/q;+2;/p-2
InChIKeyGRAKIIMJLBNVJP-UHFFFAOYSA-L
XLogP-6.05
TPSA152.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 5-6.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate?
The IUPAC name of barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate (CID 139196931) is barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate.
What is the SMILES notation for barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate?
The canonical SMILES for barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate is O.O=C([O-])CN1CC(=O)N(CC(=O)[O-])CC1=O.[Ba+2].
What is the InChIKey of barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate?
The InChIKey is GRAKIIMJLBNVJP-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10N2O6.Ba.H2O/c11-5-1-9(3-7(13)14)6(12)2-10(5)4-8(15)16;;/h1-4H2,(H,13,14)(H,15,16);;1H2/q;+2;/p-2.
What are the key properties of barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate?
barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate has a molecular weight of 383.50 g/mol, XLogP of -6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate is sourced from PubChem (CID 139196931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).