(3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium

C16H16IN2O2+ — CID 87065445

IUPAC(3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium
SMILESO=[N+]([O-])c1cccc([I+]c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C16H16IN2O2/c20-19(21)16-5-3-4-14(12-16)17-13-6-8-15(9-7-13)18-10-1-2-11-18/h3-9,12H,1-2,10-11H2/q+1
InChIKeyLAVJEZVRIXSCKQ-UHFFFAOYSA-N
MW395.22 g/mol
LogP0.32
Rot. Bonds4

About (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium

(3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium (PubChem CID 87065445) has the molecular formula C16H16IN2O2+ and a molecular weight of 395.22 g/mol. Its IUPAC name is (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium.

Molecular Properties

Compound Name(3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium
PubChem CID87065445
Molecular FormulaC16H16IN2O2+
Molecular Weight395.22 g/mol
Exact Mass395.03
IUPAC Name(3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium
SMILESO=[N+]([O-])c1cccc([I+]c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C16H16IN2O2/c20-19(21)16-5-3-4-14(12-16)17-13-6-8-15(9-7-13)18-10-1-2-11-18/h3-9,12H,1-2,10-11H2/q+1
InChIKeyLAVJEZVRIXSCKQ-UHFFFAOYSA-N
XLogP0.32
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium?
The IUPAC name of (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium (CID 87065445) is (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium.
What is the SMILES notation for (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium?
The canonical SMILES for (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium is O=[N+]([O-])c1cccc([I+]c2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium?
The InChIKey is LAVJEZVRIXSCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN2O2/c20-19(21)16-5-3-4-14(12-16)17-13-6-8-15(9-7-13)18-10-1-2-11-18/h3-9,12H,1-2,10-11H2/q+1.
What are the key properties of (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium?
(3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium has a molecular weight of 395.22 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-(4-pyrrolidin-1-ylphenyl)iodanium is sourced from PubChem (CID 87065445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).