3-(5-bromo-2-iodoanilino)azepan-2-one

C12H14BrIN2O — CID 114260319

IUPAC3-(5-bromo-2-iodoanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1cc(Br)ccc1I
InChIInChI=1S/C12H14BrIN2O/c13-8-4-5-9(14)11(7-8)16-10-3-1-2-6-15-12(10)17/h4-5,7,10,16H,1-3,6H2,(H,15,17)
InChIKeyZXFZQOQPOXVRKE-UHFFFAOYSA-N
MW409.07 g/mol
LogP3.13
Rot. Bonds2

About 3-(5-bromo-2-iodoanilino)azepan-2-one

3-(5-bromo-2-iodoanilino)azepan-2-one (PubChem CID 114260319) has the molecular formula C12H14BrIN2O and a molecular weight of 409.07 g/mol. Its IUPAC name is 3-(5-bromo-2-iodoanilino)azepan-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-iodoanilino)azepan-2-one
PubChem CID114260319
Molecular FormulaC12H14BrIN2O
Molecular Weight409.07 g/mol
Exact Mass407.93
IUPAC Name3-(5-bromo-2-iodoanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1cc(Br)ccc1I
InChIInChI=1S/C12H14BrIN2O/c13-8-4-5-9(14)11(7-8)16-10-3-1-2-6-15-12(10)17/h4-5,7,10,16H,1-3,6H2,(H,15,17)
InChIKeyZXFZQOQPOXVRKE-UHFFFAOYSA-N
XLogP3.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.07
LogP ≤ 53.13
H-Bond Donors ≤ 52
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 3-(5-bromo-2-iodoanilino)azepan-2-one?
The IUPAC name of 3-(5-bromo-2-iodoanilino)azepan-2-one (CID 114260319) is 3-(5-bromo-2-iodoanilino)azepan-2-one.
What is the SMILES notation for 3-(5-bromo-2-iodoanilino)azepan-2-one?
The canonical SMILES for 3-(5-bromo-2-iodoanilino)azepan-2-one is O=C1NCCCCC1Nc1cc(Br)ccc1I.
What is the InChIKey of 3-(5-bromo-2-iodoanilino)azepan-2-one?
The InChIKey is ZXFZQOQPOXVRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN2O/c13-8-4-5-9(14)11(7-8)16-10-3-1-2-6-15-12(10)17/h4-5,7,10,16H,1-3,6H2,(H,15,17).
What are the key properties of 3-(5-bromo-2-iodoanilino)azepan-2-one?
3-(5-bromo-2-iodoanilino)azepan-2-one has a molecular weight of 409.07 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-iodoanilino)azepan-2-one is sourced from PubChem (CID 114260319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).