1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine

C15H16N2O3S — CID 2917248

IUPAC1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1SCc1ccco1
InChIInChI=1S/C15H16N2O3S/c18-17(19)14-6-5-12(16-7-1-2-8-16)10-15(14)21-11-13-4-3-9-20-13/h3-6,9-10H,1-2,7-8,11H2
InChIKeyFWIHECDPGLQYHK-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.08
Rot. Bonds5

About 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine

1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine (PubChem CID 2917248) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine
PubChem CID2917248
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1SCc1ccco1
InChIInChI=1S/C15H16N2O3S/c18-17(19)14-6-5-12(16-7-1-2-8-16)10-15(14)21-11-13-4-3-9-20-13/h3-6,9-10H,1-2,7-8,11H2
InChIKeyFWIHECDPGLQYHK-UHFFFAOYSA-N
XLogP4.08
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine 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-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine?
The IUPAC name of 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine (CID 2917248) is 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine.
What is the SMILES notation for 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine?
The canonical SMILES for 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine is O=[N+]([O-])c1ccc(N2CCCC2)cc1SCc1ccco1.
What is the InChIKey of 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine?
The InChIKey is FWIHECDPGLQYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-17(19)14-6-5-12(16-7-1-2-8-16)10-15(14)21-11-13-4-3-9-20-13/h3-6,9-10H,1-2,7-8,11H2.
What are the key properties of 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine?
1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine has a molecular weight of 304.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethylsulfanyl)-4-nitrophenyl]pyrrolidine is sourced from PubChem (CID 2917248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).