4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid

C11H9N3O5 — CID 4317267

IUPAC4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid
SMILESO=C1NC(C(=O)O)=CC(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C11H9N3O5/c15-10(16)9-5-8(12-11(17)13-9)6-1-3-7(4-2-6)14(18)19/h1-5,8H,(H,15,16)(H2,12,13,17)
InChIKeyBBZMJDTUZRDEIA-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.92
Rot. Bonds3

About 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid

4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid (PubChem CID 4317267) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid
PubChem CID4317267
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid
SMILESO=C1NC(C(=O)O)=CC(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C11H9N3O5/c15-10(16)9-5-8(12-11(17)13-9)6-1-3-7(4-2-6)14(18)19/h1-5,8H,(H,15,16)(H2,12,13,17)
InChIKeyBBZMJDTUZRDEIA-UHFFFAOYSA-N
XLogP0.92
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid (CID 4317267) is 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid is O=C1NC(C(=O)O)=CC(c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid?
The InChIKey is BBZMJDTUZRDEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c15-10(16)9-5-8(12-11(17)13-9)6-1-3-7(4-2-6)14(18)19/h1-5,8H,(H,15,16)(H2,12,13,17).
What are the key properties of 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid?
4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid has a molecular weight of 263.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 4317267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).