3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C11H6F3N3O5 — CID 18427282

IUPAC3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H6F3N3O5/c12-11(13,14)8-4-9(19)16(10(20)15-8)5-1-2-7(18)6(3-5)17(21)22/h1-4,18H,(H,15,20)
InChIKeySUDOKVFIJNLPEM-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.16
Rot. Bonds2

About 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 18427282) has the molecular formula C11H6F3N3O5 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID18427282
Molecular FormulaC11H6F3N3O5
Molecular Weight317.18 g/mol
Exact Mass317.03
IUPAC Name3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H6F3N3O5/c12-11(13,14)8-4-9(19)16(10(20)15-8)5-1-2-7(18)6(3-5)17(21)22/h1-4,18H,(H,15,20)
InChIKeySUDOKVFIJNLPEM-UHFFFAOYSA-N
XLogP1.16
TPSA118.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 18427282) is 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is SUDOKVFIJNLPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O5/c12-11(13,14)8-4-9(19)16(10(20)15-8)5-1-2-7(18)6(3-5)17(21)22/h1-4,18H,(H,15,20).
What are the key properties of 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 317.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 18427282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).