2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine

C19H19I2NO — CID 162206182

IUPAC2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine
SMILESII.O=C1C2CCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO.I2/c21-19-16-11-12-20(13-16)18(19)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2/h1-10,16-18H,11-13H2;
InChIKeyZSFHMKCOTSHOAI-UHFFFAOYSA-N
MW531.18 g/mol
LogP4.86
Rot. Bonds3

About 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine

2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine (PubChem CID 162206182) has the molecular formula C19H19I2NO and a molecular weight of 531.18 g/mol. Its IUPAC name is 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine.

Molecular Properties

Compound Name2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine
PubChem CID162206182
Molecular FormulaC19H19I2NO
Molecular Weight531.18 g/mol
Exact Mass530.96
IUPAC Name2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine
SMILESII.O=C1C2CCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO.I2/c21-19-16-11-12-20(13-16)18(19)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2/h1-10,16-18H,11-13H2;
InChIKeyZSFHMKCOTSHOAI-UHFFFAOYSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.18
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine?
The IUPAC name of 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine (CID 162206182) is 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine.
What is the SMILES notation for 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine?
The canonical SMILES for 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine is II.O=C1C2CCN(C2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine?
The InChIKey is ZSFHMKCOTSHOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO.I2/c21-19-16-11-12-20(13-16)18(19)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2/h1-10,16-18H,11-13H2;.
What are the key properties of 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine?
2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine has a molecular weight of 531.18 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine is sourced from PubChem (CID 162206182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).