4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one

C11H6F3N3O3 — CID 91926987

IUPAC4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(-c2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H6F3N3O3/c12-11(13,14)9-5-8(15-10(18)16-9)6-2-1-3-7(4-6)17(19)20/h1-5H,(H,15,16,18)
InChIKeyHXMHEQHKTKJIKV-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.36
Rot. Bonds2

About 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 91926987) has the molecular formula C11H6F3N3O3 and a molecular weight of 285.18 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID91926987
Molecular FormulaC11H6F3N3O3
Molecular Weight285.18 g/mol
Exact Mass285.04
IUPAC Name4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(-c2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H6F3N3O3/c12-11(13,14)9-5-8(15-10(18)16-9)6-2-1-3-7(4-6)17(19)20/h1-5H,(H,15,16,18)
InChIKeyHXMHEQHKTKJIKV-UHFFFAOYSA-N
XLogP2.36
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.36
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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Related Compounds

6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515706
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 91927049
2-(3-nitrophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 45158631
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192912
4-(3-chloro-5-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 106521131
2,6-bis(3-fluorophenyl)-4-nitropyridine
CID 46313659
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 91926987) is 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(-c2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is HXMHEQHKTKJIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O3/c12-11(13,14)9-5-8(15-10(18)16-9)6-2-1-3-7(4-6)17(19)20/h1-5H,(H,15,16,18).
What are the key properties of 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 285.18 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 91926987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).