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

C11H5Cl2F3N2O2 — CID 67748489

IUPAC1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole
SMILESO=[N+]([O-])c1ccn(-c2ccc(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C11H5Cl2F3N2O2/c12-7-2-1-6(5-8(7)13)17-4-3-9(18(19)20)10(17)11(14,15)16/h1-5H
InChIKeyCXYVMQMWLZLSSQ-UHFFFAOYSA-N
MW325.07 g/mol
LogP4.71
Rot. Bonds2

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

1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole (PubChem CID 67748489) has the molecular formula C11H5Cl2F3N2O2 and a molecular weight of 325.07 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole
PubChem CID67748489
Molecular FormulaC11H5Cl2F3N2O2
Molecular Weight325.07 g/mol
Exact Mass323.97
IUPAC Name1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole
SMILESO=[N+]([O-])c1ccn(-c2ccc(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C11H5Cl2F3N2O2/c12-7-2-1-6(5-8(7)13)17-4-3-9(18(19)20)10(17)11(14,15)16/h1-5H
InChIKeyCXYVMQMWLZLSSQ-UHFFFAOYSA-N
XLogP4.71
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.07
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole (CID 67748489) is 1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole is O=[N+]([O-])c1ccn(-c2ccc(Cl)c(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole?
The InChIKey is CXYVMQMWLZLSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N2O2/c12-7-2-1-6(5-8(7)13)17-4-3-9(18(19)20)10(17)11(14,15)16/h1-5H.
What are the key properties of 1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole?
1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole has a molecular weight of 325.07 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole is sourced from PubChem (CID 67748489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).