1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one

C15H19IN4O — CID 45270447

IUPAC1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCCCC(C(=O)c1ccc(N=[N+]=[N-])c([125I])c1)N1CCCC1
InChIInChI=1S/C15H19IN4O/c1-2-5-14(20-8-3-4-9-20)15(21)11-6-7-13(18-19-17)12(16)10-11/h6-7,10,14H,2-5,8-9H2,1H3/i16-2
InChIKeyVBBBMMYVACZXLQ-RFLHHMENSA-N
MW396.25 g/mol
LogP4.68
Rot. Bonds6

About 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one

1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one (PubChem CID 45270447) has the molecular formula C15H19IN4O and a molecular weight of 396.25 g/mol. Its IUPAC name is 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one
PubChem CID45270447
Molecular FormulaC15H19IN4O
Molecular Weight396.25 g/mol
Exact Mass396.06
IUPAC Name1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCCCC(C(=O)c1ccc(N=[N+]=[N-])c([125I])c1)N1CCCC1
InChIInChI=1S/C15H19IN4O/c1-2-5-14(20-8-3-4-9-20)15(21)11-6-7-13(18-19-17)12(16)10-11/h6-7,10,14H,2-5,8-9H2,1H3/i16-2
InChIKeyVBBBMMYVACZXLQ-RFLHHMENSA-N
XLogP4.68
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one (CID 45270447) is 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one is CCCC(C(=O)c1ccc(N=[N+]=[N-])c([125I])c1)N1CCCC1.
What is the InChIKey of 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one?
The InChIKey is VBBBMMYVACZXLQ-RFLHHMENSA-N. The full InChI is InChI=1S/C15H19IN4O/c1-2-5-14(20-8-3-4-9-20)15(21)11-6-7-13(18-19-17)12(16)10-11/h6-7,10,14H,2-5,8-9H2,1H3/i16-2.
What are the key properties of 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one?
1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one has a molecular weight of 396.25 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-3-(125I)iodophenyl)-2-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 45270447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).