2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile

C18H7Cl3F3N3O2 — CID 19746756

IUPAC2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile
SMILESN#Cn1c(-c2ccc(Cl)cc2)c([N+](=O)[O-])c(-c2ccc(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C18H7Cl3F3N3O2/c19-11-4-1-9(2-5-11)15-16(27(28)29)14(10-3-6-12(20)13(21)7-10)17(18(22,23)24)26(15)8-25/h1-7H
InChIKeyQBYOOQGWNNCVBR-UHFFFAOYSA-N
MW460.63 g/mol
LogP7.04
Rot. Bonds3

About 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile

2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile (PubChem CID 19746756) has the molecular formula C18H7Cl3F3N3O2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile
PubChem CID19746756
Molecular FormulaC18H7Cl3F3N3O2
Molecular Weight460.63 g/mol
Exact Mass458.96
IUPAC Name2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile
SMILESN#Cn1c(-c2ccc(Cl)cc2)c([N+](=O)[O-])c(-c2ccc(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C18H7Cl3F3N3O2/c19-11-4-1-9(2-5-11)15-16(27(28)29)14(10-3-6-12(20)13(21)7-10)17(18(22,23)24)26(15)8-25/h1-7H
InChIKeyQBYOOQGWNNCVBR-UHFFFAOYSA-N
XLogP7.04
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 57.04
H-Bond Donors ≤ 50
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)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile (CID 19746756) is 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile is N#Cn1c(-c2ccc(Cl)cc2)c([N+](=O)[O-])c(-c2ccc(Cl)c(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile?
The InChIKey is QBYOOQGWNNCVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl3F3N3O2/c19-11-4-1-9(2-5-11)15-16(27(28)29)14(10-3-6-12(20)13(21)7-10)17(18(22,23)24)26(15)8-25/h1-7H.
What are the key properties of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile?
2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile has a molecular weight of 460.63 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile is sourced from PubChem (CID 19746756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).