6-chloro-6-iodo-5,5-dimethylazepan-2-one

C8H13ClINO — CID 102385900

IUPAC6-chloro-6-iodo-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)NCC1(Cl)I
InChIInChI=1S/C8H13ClINO/c1-7(2)4-3-6(12)11-5-8(7,9)10/h3-5H2,1-2H3,(H,11,12)
InChIKeyYSOKTXGOVXBSDB-UHFFFAOYSA-N
MW301.56 g/mol
LogP2.29
Rot. Bonds

About 6-chloro-6-iodo-5,5-dimethylazepan-2-one

6-chloro-6-iodo-5,5-dimethylazepan-2-one (PubChem CID 102385900) has the molecular formula C8H13ClINO and a molecular weight of 301.56 g/mol. Its IUPAC name is 6-chloro-6-iodo-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name6-chloro-6-iodo-5,5-dimethylazepan-2-one
PubChem CID102385900
Molecular FormulaC8H13ClINO
Molecular Weight301.56 g/mol
Exact Mass300.97
IUPAC Name6-chloro-6-iodo-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)NCC1(Cl)I
InChIInChI=1S/C8H13ClINO/c1-7(2)4-3-6(12)11-5-8(7,9)10/h3-5H2,1-2H3,(H,11,12)
InChIKeyYSOKTXGOVXBSDB-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-6-iodo-5,5-dimethylazepan-2-one?
The IUPAC name of 6-chloro-6-iodo-5,5-dimethylazepan-2-one (CID 102385900) is 6-chloro-6-iodo-5,5-dimethylazepan-2-one.
What is the SMILES notation for 6-chloro-6-iodo-5,5-dimethylazepan-2-one?
The canonical SMILES for 6-chloro-6-iodo-5,5-dimethylazepan-2-one is CC1(C)CCC(=O)NCC1(Cl)I.
What is the InChIKey of 6-chloro-6-iodo-5,5-dimethylazepan-2-one?
The InChIKey is YSOKTXGOVXBSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClINO/c1-7(2)4-3-6(12)11-5-8(7,9)10/h3-5H2,1-2H3,(H,11,12).
What are the key properties of 6-chloro-6-iodo-5,5-dimethylazepan-2-one?
6-chloro-6-iodo-5,5-dimethylazepan-2-one has a molecular weight of 301.56 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-iodo-5,5-dimethylazepan-2-one is sourced from PubChem (CID 102385900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).