2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron

C5H4FeN2O4 — CID 66873857

IUPAC2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.[Fe]
InChIInChI=1S/C5H4N2O4.Fe/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);
InChIKeyXQJCCGWSQJKPNL-UHFFFAOYSA-N
MW211.94 g/mol
LogP-1.24
Rot. Bonds1

About 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron

2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron (PubChem CID 66873857) has the molecular formula C5H4FeN2O4 and a molecular weight of 211.94 g/mol. Its IUPAC name is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron.

Molecular Properties

Compound Name2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron
PubChem CID66873857
Molecular FormulaC5H4FeN2O4
Molecular Weight211.94 g/mol
Exact Mass211.95
IUPAC Name2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.[Fe]
InChIInChI=1S/C5H4N2O4.Fe/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);
InChIKeyXQJCCGWSQJKPNL-UHFFFAOYSA-N
XLogP-1.24
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.94
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron?
The IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron (CID 66873857) is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron.
What is the SMILES notation for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron?
The canonical SMILES for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron is O=C(O)c1cc(=O)[nH]c(=O)[nH]1.[Fe].
What is the InChIKey of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron?
The InChIKey is XQJCCGWSQJKPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4.Fe/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);.
What are the key properties of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron?
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron has a molecular weight of 211.94 g/mol, XLogP of -1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron is sourced from PubChem (CID 66873857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).