3,3-dichloro-4,4,6,6-tetramethylazepan-2-one

C10H17Cl2NO — CID 117060448

IUPAC3,3-dichloro-4,4,6,6-tetramethylazepan-2-one
SMILESCC1(C)CNC(=O)C(Cl)(Cl)C(C)(C)C1
InChIInChI=1S/C10H17Cl2NO/c1-8(2)5-9(3,4)10(11,12)7(14)13-6-8/h5-6H2,1-4H3,(H,13,14)
InChIKeyVBNGYTNBOLYYFD-UHFFFAOYSA-N
MW238.16 g/mol
LogP2.73
Rot. Bonds

About 3,3-dichloro-4,4,6,6-tetramethylazepan-2-one

3,3-dichloro-4,4,6,6-tetramethylazepan-2-one (PubChem CID 117060448) has the molecular formula C10H17Cl2NO and a molecular weight of 238.16 g/mol. Its IUPAC name is 3,3-dichloro-4,4,6,6-tetramethylazepan-2-one.

Molecular Properties

Compound Name3,3-dichloro-4,4,6,6-tetramethylazepan-2-one
PubChem CID117060448
Molecular FormulaC10H17Cl2NO
Molecular Weight238.16 g/mol
Exact Mass237.07
IUPAC Name3,3-dichloro-4,4,6,6-tetramethylazepan-2-one
SMILESCC1(C)CNC(=O)C(Cl)(Cl)C(C)(C)C1
InChIInChI=1S/C10H17Cl2NO/c1-8(2)5-9(3,4)10(11,12)7(14)13-6-8/h5-6H2,1-4H3,(H,13,14)
InChIKeyVBNGYTNBOLYYFD-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 52.73
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-4,4,6,6-tetramethylazepan-2-one?
The IUPAC name of 3,3-dichloro-4,4,6,6-tetramethylazepan-2-one (CID 117060448) is 3,3-dichloro-4,4,6,6-tetramethylazepan-2-one.
What is the SMILES notation for 3,3-dichloro-4,4,6,6-tetramethylazepan-2-one?
The canonical SMILES for 3,3-dichloro-4,4,6,6-tetramethylazepan-2-one is CC1(C)CNC(=O)C(Cl)(Cl)C(C)(C)C1.
What is the InChIKey of 3,3-dichloro-4,4,6,6-tetramethylazepan-2-one?
The InChIKey is VBNGYTNBOLYYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2NO/c1-8(2)5-9(3,4)10(11,12)7(14)13-6-8/h5-6H2,1-4H3,(H,13,14).
What are the key properties of 3,3-dichloro-4,4,6,6-tetramethylazepan-2-one?
3,3-dichloro-4,4,6,6-tetramethylazepan-2-one has a molecular weight of 238.16 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-4,4,6,6-tetramethylazepan-2-one is sourced from PubChem (CID 117060448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).