lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate

C5H5LiN2O5 — CID 46942246

IUPAClithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
SMILESO.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Li+]
InChIInChI=1S/C5H4N2O4.Li.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;;/h1H,(H,9,10)(H2,6,7,8,11);;1H2/q;+1;/p-1
InChIKeyOZCFLLGHXKDGIL-UHFFFAOYSA-M
MW180.05 g/mol
LogP-6.39
Rot. Bonds1

About lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate

lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate (PubChem CID 46942246) has the molecular formula C5H5LiN2O5 and a molecular weight of 180.05 g/mol. Its IUPAC name is lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate.

Molecular Properties

Compound Namelithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
PubChem CID46942246
Molecular FormulaC5H5LiN2O5
Molecular Weight180.05 g/mol
Exact Mass180.04
IUPAC Namelithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
SMILESO.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Li+]
InChIInChI=1S/C5H4N2O4.Li.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;;/h1H,(H,9,10)(H2,6,7,8,11);;1H2/q;+1;/p-1
InChIKeyOZCFLLGHXKDGIL-UHFFFAOYSA-M
XLogP-6.39
TPSA137.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.05
LogP ≤ 5-6.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
The IUPAC name of lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate (CID 46942246) is lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate.
What is the SMILES notation for lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
The canonical SMILES for lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate is O.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Li+].
What is the InChIKey of lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
The InChIKey is OZCFLLGHXKDGIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N2O4.Li.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;;/h1H,(H,9,10)(H2,6,7,8,11);;1H2/q;+1;/p-1.
What are the key properties of lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate has a molecular weight of 180.05 g/mol, XLogP of -6.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate is sourced from PubChem (CID 46942246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).