7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one

C14H7F3N4O3 — CID 102339629

IUPAC7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one
SMILESO=c1cc(C(F)(F)F)n2nc(-c3cccc([N+](=O)[O-])c3)ccc2n1
InChIInChI=1S/C14H7F3N4O3/c15-14(16,17)11-7-13(22)18-12-5-4-10(19-20(11)12)8-2-1-3-9(6-8)21(23)24/h1-7H
InChIKeyYUDRBVJJTFPSFM-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.68
Rot. Bonds2

About 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one

7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one (PubChem CID 102339629) has the molecular formula C14H7F3N4O3 and a molecular weight of 336.23 g/mol. Its IUPAC name is 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one.

Molecular Properties

Compound Name7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one
PubChem CID102339629
Molecular FormulaC14H7F3N4O3
Molecular Weight336.23 g/mol
Exact Mass336.05
IUPAC Name7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one
SMILESO=c1cc(C(F)(F)F)n2nc(-c3cccc([N+](=O)[O-])c3)ccc2n1
InChIInChI=1S/C14H7F3N4O3/c15-14(16,17)11-7-13(22)18-12-5-4-10(19-20(11)12)8-2-1-3-9(6-8)21(23)24/h1-7H
InChIKeyYUDRBVJJTFPSFM-UHFFFAOYSA-N
XLogP2.68
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
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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Related Compounds

5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2810974
2-(3-Nitrophenyl)-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 145981673
3-(3-nitrophenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 172461250
3-Amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 161403694
4-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802823

Frequently Asked Questions

What is the IUPAC name of 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one?
The IUPAC name of 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one (CID 102339629) is 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one.
What is the SMILES notation for 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one?
The canonical SMILES for 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one is O=c1cc(C(F)(F)F)n2nc(-c3cccc([N+](=O)[O-])c3)ccc2n1.
What is the InChIKey of 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one?
The InChIKey is YUDRBVJJTFPSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4O3/c15-14(16,17)11-7-13(22)18-12-5-4-10(19-20(11)12)8-2-1-3-9(6-8)21(23)24/h1-7H.
What are the key properties of 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one?
7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one has a molecular weight of 336.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one is sourced from PubChem (CID 102339629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).