Orotic acid

C₅H₄N₂O₄ — CID 967

About Orotic acid

Orotic acid (PubChem CID 967) has the molecular formula C₅H₄N₂O₄ and a molecular weight of 156.10 g/mol. Its IUPAC name is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: Orotic acid
• PubChem CID: 967
• Molecular Formula: C₅H₄N₂O₄
• Molecular Weight: 156.10 g/mol
• Exact Mass: 156.02
• IUPAC Name: 2,4-dioxo-1H-pyrimidine-6-carboxylic acid
• SMILES: O=C(O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
• InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
• XLogP: -1.24
• TPSA: 103.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	156.10
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Orotic acid?

The IUPAC name of Orotic acid (CID 967) is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

What is the SMILES notation for Orotic acid?

The canonical SMILES for Orotic acid is O=C(O)c1cc(=O)[nH]c(=O)[nH]1.

What is the InChIKey of Orotic acid?

The InChIKey is PXQPEWDEAKTCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4/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 Orotic acid?

Orotic acid has a molecular weight of 156.10 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 Orotic acid is sourced from PubChem (CID 967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 967 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3402 — approved-drug record (CC BY-SA 4.0)

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