1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C19H23BrIN5O2 — CID 111922274

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111922274) has the molecular formula C19H23BrIN5O2 and a molecular weight of 560.23 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111922274
• Molecular Formula: C19H23BrIN5O2
• Molecular Weight: 560.23 g/mol
• Exact Mass: 559.01
• IUPAC Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2ccccc2Br)C1.I
• InChI: InChI=1S/C19H22BrN5O2.HI/c1-21-19(22-12-14-6-2-4-8-17(14)25(26)27)23-15-10-11-24(13-15)18-9-5-3-7-16(18)20;/h2-9,15H,10-13H2,1H3,(H2,21,22,23);1H
• InChIKey: SYMZWFFRBZKGMX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 82.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.23
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 111922274) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1[N+](=O)[O-])NC1CCN(c2ccccc2Br)C1.I.

What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is SYMZWFFRBZKGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2.HI/c1-21-19(22-12-14-6-2-4-8-17(14)25(26)27)23-15-10-11-24(13-15)18-9-5-3-7-16(18)20;/h2-9,15H,10-13H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 560.23 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111922274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).