6-chloro-4,4-dimethylazepan-2-one

C8H14ClNO — CID 15152231

IUPAC6-chloro-4,4-dimethylazepan-2-one
SMILESCC1(C)CC(=O)NCC(Cl)C1
InChIInChI=1S/C8H14ClNO/c1-8(2)3-6(9)5-10-7(11)4-8/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyHZCKYCZTVOTLSM-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.53
Rot. Bonds

About 6-chloro-4,4-dimethylazepan-2-one

6-chloro-4,4-dimethylazepan-2-one (PubChem CID 15152231) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 6-chloro-4,4-dimethylazepan-2-one.

Molecular Properties

Compound Name6-chloro-4,4-dimethylazepan-2-one
PubChem CID15152231
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name6-chloro-4,4-dimethylazepan-2-one
SMILESCC1(C)CC(=O)NCC(Cl)C1
InChIInChI=1S/C8H14ClNO/c1-8(2)3-6(9)5-10-7(11)4-8/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyHZCKYCZTVOTLSM-UHFFFAOYSA-N
XLogP1.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.53
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 6-chloro-4,4-dimethylazepan-2-one?
The IUPAC name of 6-chloro-4,4-dimethylazepan-2-one (CID 15152231) is 6-chloro-4,4-dimethylazepan-2-one.
What is the SMILES notation for 6-chloro-4,4-dimethylazepan-2-one?
The canonical SMILES for 6-chloro-4,4-dimethylazepan-2-one is CC1(C)CC(=O)NCC(Cl)C1.
What is the InChIKey of 6-chloro-4,4-dimethylazepan-2-one?
The InChIKey is HZCKYCZTVOTLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-8(2)3-6(9)5-10-7(11)4-8/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 6-chloro-4,4-dimethylazepan-2-one?
6-chloro-4,4-dimethylazepan-2-one has a molecular weight of 175.66 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,4-dimethylazepan-2-one is sourced from PubChem (CID 15152231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).