2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C11H7N3O5 — CID 12535839

IUPAC2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C11H7N3O5/c15-10-7(11(16)17)5-12-9(13-10)6-3-1-2-4-8(6)14(18)19/h1-5H,(H,16,17)(H,12,13,15)
InChIKeyDFTSORKVVBCYFB-UHFFFAOYSA-N
MW261.19 g/mol
LogP1.04
Rot. Bonds3

About 2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 12535839) has the molecular formula C11H7N3O5 and a molecular weight of 261.19 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID12535839
Molecular FormulaC11H7N3O5
Molecular Weight261.19 g/mol
Exact Mass261.04
IUPAC Name2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C11H7N3O5/c15-10-7(11(16)17)5-12-9(13-10)6-3-1-2-4-8(6)14(18)19/h1-5H,(H,16,17)(H,12,13,15)
InChIKeyDFTSORKVVBCYFB-UHFFFAOYSA-N
XLogP1.04
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 51.04
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-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 12535839) is 2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccccc2[N+](=O)[O-])[nH]c1=O.
What is the InChIKey of 2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DFTSORKVVBCYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O5/c15-10-7(11(16)17)5-12-9(13-10)6-3-1-2-4-8(6)14(18)19/h1-5H,(H,16,17)(H,12,13,15).
What are the key properties of 2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 261.19 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 12535839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).