2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole

C17H9ClF3N3O4 — CID 19746757

IUPAC2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1cccc(-c2c(C(F)(F)F)[nH]c(-c3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H9ClF3N3O4/c18-11-6-4-9(5-7-11)14-15(24(27)28)13(16(22-14)17(19,20)21)10-2-1-3-12(8-10)23(25)26/h1-8,22H
InChIKeyNLBQOBBPLFBUDX-UHFFFAOYSA-N
MW411.72 g/mol
LogP5.84
Rot. Bonds4

About 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole

2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole (PubChem CID 19746757) has the molecular formula C17H9ClF3N3O4 and a molecular weight of 411.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole
PubChem CID19746757
Molecular FormulaC17H9ClF3N3O4
Molecular Weight411.72 g/mol
Exact Mass411.02
IUPAC Name2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1cccc(-c2c(C(F)(F)F)[nH]c(-c3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H9ClF3N3O4/c18-11-6-4-9(5-7-11)14-15(24(27)28)13(16(22-14)17(19,20)21)10-2-1-3-12(8-10)23(25)26/h1-8,22H
InChIKeyNLBQOBBPLFBUDX-UHFFFAOYSA-N
XLogP5.84
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 55.84
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 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole (CID 19746757) is 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole is O=[N+]([O-])c1cccc(-c2c(C(F)(F)F)[nH]c(-c3ccc(Cl)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole?
The InChIKey is NLBQOBBPLFBUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3O4/c18-11-6-4-9(5-7-11)14-15(24(27)28)13(16(22-14)17(19,20)21)10-2-1-3-12(8-10)23(25)26/h1-8,22H.
What are the key properties of 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole?
2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole has a molecular weight of 411.72 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 19746757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).