2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid

C5H3N3O5 — CID 151468333

IUPAC2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C5H3N3O5/c9-3-1-2(4(10)11)6-5(7-3)8(12)13/h1H,(H,10,11)(H,6,7,9)
InChIKeyPJXYQLPMARXHGL-UHFFFAOYSA-N
MW185.09 g/mol
LogP-0.62
Rot. Bonds2

About 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid

2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 151468333) has the molecular formula C5H3N3O5 and a molecular weight of 185.09 g/mol. Its IUPAC name is 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID151468333
Molecular FormulaC5H3N3O5
Molecular Weight185.09 g/mol
Exact Mass185.01
IUPAC Name2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C5H3N3O5/c9-3-1-2(4(10)11)6-5(7-3)8(12)13/h1H,(H,10,11)(H,6,7,9)
InChIKeyPJXYQLPMARXHGL-UHFFFAOYSA-N
XLogP-0.62
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.09
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 151468333) is 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1cc(=O)[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is PJXYQLPMARXHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O5/c9-3-1-2(4(10)11)6-5(7-3)8(12)13/h1H,(H,10,11)(H,6,7,9).
What are the key properties of 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 185.09 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 151468333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).