1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile

C11H6ClN3O4S — CID 515917

IUPAC1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile
SMILESN#Cc1cccn1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H6ClN3O4S/c12-8-3-4-10(15(16)17)11(6-8)20(18,19)14-5-1-2-9(14)7-13/h1-6H
InChIKeyAFNJAMIENUAWEH-UHFFFAOYSA-N
MW311.71 g/mol
LogP2.16
Rot. Bonds3

About 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile

1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile (PubChem CID 515917) has the molecular formula C11H6ClN3O4S and a molecular weight of 311.71 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile
PubChem CID515917
Molecular FormulaC11H6ClN3O4S
Molecular Weight311.71 g/mol
Exact Mass310.98
IUPAC Name1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile
SMILESN#Cc1cccn1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H6ClN3O4S/c12-8-3-4-10(15(16)17)11(6-8)20(18,19)14-5-1-2-9(14)7-13/h1-6H
InChIKeyAFNJAMIENUAWEH-UHFFFAOYSA-N
XLogP2.16
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.71
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile (CID 515917) is 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile is N#Cc1cccn1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile?
The InChIKey is AFNJAMIENUAWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O4S/c12-8-3-4-10(15(16)17)11(6-8)20(18,19)14-5-1-2-9(14)7-13/h1-6H.
What are the key properties of 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile?
1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile has a molecular weight of 311.71 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile is sourced from PubChem (CID 515917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).