3,3-dichloro-5,5-dimethylazepan-2-one

C8H13Cl2NO — CID 10632227

IUPAC3,3-dichloro-5,5-dimethylazepan-2-one
SMILESCC1(C)CCNC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C8H13Cl2NO/c1-7(2)3-4-11-6(12)8(9,10)5-7/h3-5H2,1-2H3,(H,11,12)
InChIKeyTTZKHMJRCOJTDF-UHFFFAOYSA-N
MW210.10 g/mol
LogP2.10
Rot. Bonds

About 3,3-dichloro-5,5-dimethylazepan-2-one

3,3-dichloro-5,5-dimethylazepan-2-one (PubChem CID 10632227) has the molecular formula C8H13Cl2NO and a molecular weight of 210.10 g/mol. Its IUPAC name is 3,3-dichloro-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name3,3-dichloro-5,5-dimethylazepan-2-one
PubChem CID10632227
Molecular FormulaC8H13Cl2NO
Molecular Weight210.10 g/mol
Exact Mass209.04
IUPAC Name3,3-dichloro-5,5-dimethylazepan-2-one
SMILESCC1(C)CCNC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C8H13Cl2NO/c1-7(2)3-4-11-6(12)8(9,10)5-7/h3-5H2,1-2H3,(H,11,12)
InChIKeyTTZKHMJRCOJTDF-UHFFFAOYSA-N
XLogP2.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.10
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-5,5-dimethylazepan-2-one?
The IUPAC name of 3,3-dichloro-5,5-dimethylazepan-2-one (CID 10632227) is 3,3-dichloro-5,5-dimethylazepan-2-one.
What is the SMILES notation for 3,3-dichloro-5,5-dimethylazepan-2-one?
The canonical SMILES for 3,3-dichloro-5,5-dimethylazepan-2-one is CC1(C)CCNC(=O)C(Cl)(Cl)C1.
What is the InChIKey of 3,3-dichloro-5,5-dimethylazepan-2-one?
The InChIKey is TTZKHMJRCOJTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2NO/c1-7(2)3-4-11-6(12)8(9,10)5-7/h3-5H2,1-2H3,(H,11,12).
What are the key properties of 3,3-dichloro-5,5-dimethylazepan-2-one?
3,3-dichloro-5,5-dimethylazepan-2-one has a molecular weight of 210.10 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-5,5-dimethylazepan-2-one is sourced from PubChem (CID 10632227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).