4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C13H8F3N3O3 — CID 2986701

IUPAC4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(C=Cc2ccccc2[N+](=O)[O-])cc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H8F3N3O3/c14-13(15,16)11-7-9(17-12(20)18-11)6-5-8-3-1-2-4-10(8)19(21)22/h1-7H,(H,17,18,20)
InChIKeyCWDAIPQAMCVPFC-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.87
Rot. Bonds3

About 4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 2986701) has the molecular formula C13H8F3N3O3 and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID2986701
Molecular FormulaC13H8F3N3O3
Molecular Weight311.22 g/mol
Exact Mass311.05
IUPAC Name4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(C=Cc2ccccc2[N+](=O)[O-])cc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H8F3N3O3/c14-13(15,16)11-7-9(17-12(20)18-11)6-5-8-3-1-2-4-10(8)19(21)22/h1-7H,(H,17,18,20)
InChIKeyCWDAIPQAMCVPFC-UHFFFAOYSA-N
XLogP2.87
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 2986701) is 4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(C=Cc2ccccc2[N+](=O)[O-])cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is CWDAIPQAMCVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3/c14-13(15,16)11-7-9(17-12(20)18-11)6-5-8-3-1-2-4-10(8)19(21)22/h1-7H,(H,17,18,20).
What are the key properties of 4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 311.22 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 2986701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).