5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione

C13H8F3N3O4 — CID 6058163

IUPAC5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2ccccc2C(F)(F)F)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H8F3N3O4/c14-13(15,16)8-4-2-1-3-7(8)5-6-9-10(19(22)23)11(20)18-12(21)17-9/h1-6H,(H2,17,18,20,21)/b6-5+
InChIKeyQBNAZRHCNUYBHJ-AATRIKPKSA-N
MW327.22 g/mol
LogP2.16
Rot. Bonds3

About 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione

5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione (PubChem CID 6058163) has the molecular formula C13H8F3N3O4 and a molecular weight of 327.22 g/mol. Its IUPAC name is 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
PubChem CID6058163
Molecular FormulaC13H8F3N3O4
Molecular Weight327.22 g/mol
Exact Mass327.05
IUPAC Name5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2ccccc2C(F)(F)F)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H8F3N3O4/c14-13(15,16)8-4-2-1-3-7(8)5-6-9-10(19(22)23)11(20)18-12(21)17-9/h1-6H,(H2,17,18,20,21)/b6-5+
InChIKeyQBNAZRHCNUYBHJ-AATRIKPKSA-N
XLogP2.16
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.16
H-Bond Donors ≤ 52
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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Related Compounds

5-nitro-6-[2-(2-propoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2841072
6-[(E)-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319306
6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956574
6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6289204
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
6-[2-[4-(N-methylanilino)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3941765
5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2956513
5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 126331362
6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 17186583
5-nitro-6-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 5344236
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5091211

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione (CID 6058163) is 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(/C=C/c2ccccc2C(F)(F)F)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is QBNAZRHCNUYBHJ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H8F3N3O4/c14-13(15,16)8-4-2-1-3-7(8)5-6-9-10(19(22)23)11(20)18-12(21)17-9/h1-6H,(H2,17,18,20,21)/b6-5+.
What are the key properties of 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione?
5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 327.22 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6058163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).