2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole

C11H5Cl2F3N2O2 — CID 15010137

IUPAC2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccc(C(F)(F)F)cc2)[nH]c(Cl)c1Cl
InChIInChI=1S/C11H5Cl2F3N2O2/c12-7-9(18(19)20)8(17-10(7)13)5-1-3-6(4-2-5)11(14,15)16/h1-4,17H
InChIKeyHBBFEFCYXAOJBQ-UHFFFAOYSA-N
MW325.07 g/mol
LogP4.92
Rot. Bonds2

About 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole

2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole (PubChem CID 15010137) has the molecular formula C11H5Cl2F3N2O2 and a molecular weight of 325.07 g/mol. Its IUPAC name is 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole.

Molecular Properties

Compound Name2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole
PubChem CID15010137
Molecular FormulaC11H5Cl2F3N2O2
Molecular Weight325.07 g/mol
Exact Mass323.97
IUPAC Name2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccc(C(F)(F)F)cc2)[nH]c(Cl)c1Cl
InChIInChI=1S/C11H5Cl2F3N2O2/c12-7-9(18(19)20)8(17-10(7)13)5-1-3-6(4-2-5)11(14,15)16/h1-4,17H
InChIKeyHBBFEFCYXAOJBQ-UHFFFAOYSA-N
XLogP4.92
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.07
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole?
The IUPAC name of 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole (CID 15010137) is 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole.
What is the SMILES notation for 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole?
The canonical SMILES for 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole is O=[N+]([O-])c1c(-c2ccc(C(F)(F)F)cc2)[nH]c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole?
The InChIKey is HBBFEFCYXAOJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N2O2/c12-7-9(18(19)20)8(17-10(7)13)5-1-3-6(4-2-5)11(14,15)16/h1-4,17H.
What are the key properties of 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole?
2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole has a molecular weight of 325.07 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole is sourced from PubChem (CID 15010137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).