3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C15H9ClF3N3O5 — CID 23289177

IUPAC3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1oc2c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)ccc(Cl)c2c1[N+](=O)[O-]
InChIInChI=1S/C15H9ClF3N3O5/c1-6-12(22(25)26)11-7(16)3-4-8(13(11)27-6)21-10(23)5-9(15(17,18)19)20(2)14(21)24/h3-5H,1-2H3
InChIKeyFYFXFPDUOGYZMU-UHFFFAOYSA-N
MW403.70 g/mol
LogP3.17
Rot. Bonds2

About 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 23289177) has the molecular formula C15H9ClF3N3O5 and a molecular weight of 403.70 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID23289177
Molecular FormulaC15H9ClF3N3O5
Molecular Weight403.70 g/mol
Exact Mass403.02
IUPAC Name3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1oc2c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)ccc(Cl)c2c1[N+](=O)[O-]
InChIInChI=1S/C15H9ClF3N3O5/c1-6-12(22(25)26)11-7(16)3-4-8(13(11)27-6)21-10(23)5-9(15(17,18)19)20(2)14(21)24/h3-5H,1-2H3
InChIKeyFYFXFPDUOGYZMU-UHFFFAOYSA-N
XLogP3.17
TPSA100.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 23289177) is 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1oc2c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)ccc(Cl)c2c1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is FYFXFPDUOGYZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O5/c1-6-12(22(25)26)11-7(16)3-4-8(13(11)27-6)21-10(23)5-9(15(17,18)19)20(2)14(21)24/h3-5H,1-2H3.
What are the key properties of 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 403.70 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 23289177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).