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

C16H10Cl2N2O2S — CID 18969586

IUPAC2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1cc(Sc2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2N2O2S/c17-11-3-1-10(2-4-11)16-14(20(21)22)9-15(19-16)23-13-7-5-12(18)6-8-13/h1-9,19H
InChIKeyJRABQUXGONANCW-UHFFFAOYSA-N
MW365.24 g/mol
LogP6.05
Rot. Bonds4

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

2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole (PubChem CID 18969586) has the molecular formula C16H10Cl2N2O2S and a molecular weight of 365.24 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole
PubChem CID18969586
Molecular FormulaC16H10Cl2N2O2S
Molecular Weight365.24 g/mol
Exact Mass363.98
IUPAC Name2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1cc(Sc2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2N2O2S/c17-11-3-1-10(2-4-11)16-14(20(21)22)9-15(19-16)23-13-7-5-12(18)6-8-13/h1-9,19H
InChIKeyJRABQUXGONANCW-UHFFFAOYSA-N
XLogP6.05
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.24
LogP ≤ 56.05
H-Bond Donors ≤ 51
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 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole (CID 18969586) is 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole is O=[N+]([O-])c1cc(Sc2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole?
The InChIKey is JRABQUXGONANCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2S/c17-11-3-1-10(2-4-11)16-14(20(21)22)9-15(19-16)23-13-7-5-12(18)6-8-13/h1-9,19H.
What are the key properties of 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole?
2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole has a molecular weight of 365.24 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole is sourced from PubChem (CID 18969586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).