2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine

C16H14BrClN2O2 — CID 76708839

IUPAC2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc(C2CCC(c3ccc(Br)cc3)N2)ccc1Cl
InChIInChI=1S/C16H14BrClN2O2/c17-12-4-1-10(2-5-12)14-7-8-15(19-14)11-3-6-13(18)16(9-11)20(21)22/h1-6,9,14-15,19H,7-8H2
InChIKeyJZHNKWJKEXBKAJ-UHFFFAOYSA-N
MW381.66 g/mol
LogP5.18
Rot. Bonds3

About 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine

2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine (PubChem CID 76708839) has the molecular formula C16H14BrClN2O2 and a molecular weight of 381.66 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine
PubChem CID76708839
Molecular FormulaC16H14BrClN2O2
Molecular Weight381.66 g/mol
Exact Mass379.99
IUPAC Name2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc(C2CCC(c3ccc(Br)cc3)N2)ccc1Cl
InChIInChI=1S/C16H14BrClN2O2/c17-12-4-1-10(2-5-12)14-7-8-15(19-14)11-3-6-13(18)16(9-11)20(21)22/h1-6,9,14-15,19H,7-8H2
InChIKeyJZHNKWJKEXBKAJ-UHFFFAOYSA-N
XLogP5.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.66
LogP ≤ 55.18
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'}

Analyze 2-(4-bromophenyl)-5-(4-chloro-3-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 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine?
The IUPAC name of 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine (CID 76708839) is 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine.
What is the SMILES notation for 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine?
The canonical SMILES for 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine is O=[N+]([O-])c1cc(C2CCC(c3ccc(Br)cc3)N2)ccc1Cl.
What is the InChIKey of 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine?
The InChIKey is JZHNKWJKEXBKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O2/c17-12-4-1-10(2-5-12)14-7-8-15(19-14)11-3-6-13(18)16(9-11)20(21)22/h1-6,9,14-15,19H,7-8H2.
What are the key properties of 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine?
2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine has a molecular weight of 381.66 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine is sourced from PubChem (CID 76708839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).