3,3-dichloro-5-propan-2-ylazepan-2-one

C9H15Cl2NO — CID 69491145

IUPAC3,3-dichloro-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCNC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C9H15Cl2NO/c1-6(2)7-3-4-12-8(13)9(10,11)5-7/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyWKTGNRLNVJIWKZ-UHFFFAOYSA-N
MW224.13 g/mol
LogP2.34
Rot. Bonds1

About 3,3-dichloro-5-propan-2-ylazepan-2-one

3,3-dichloro-5-propan-2-ylazepan-2-one (PubChem CID 69491145) has the molecular formula C9H15Cl2NO and a molecular weight of 224.13 g/mol. Its IUPAC name is 3,3-dichloro-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name3,3-dichloro-5-propan-2-ylazepan-2-one
PubChem CID69491145
Molecular FormulaC9H15Cl2NO
Molecular Weight224.13 g/mol
Exact Mass223.05
IUPAC Name3,3-dichloro-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCNC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C9H15Cl2NO/c1-6(2)7-3-4-12-8(13)9(10,11)5-7/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyWKTGNRLNVJIWKZ-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 52.34
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-propan-2-ylazepan-2-one?
The IUPAC name of 3,3-dichloro-5-propan-2-ylazepan-2-one (CID 69491145) is 3,3-dichloro-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 3,3-dichloro-5-propan-2-ylazepan-2-one?
The canonical SMILES for 3,3-dichloro-5-propan-2-ylazepan-2-one is CC(C)C1CCNC(=O)C(Cl)(Cl)C1.
What is the InChIKey of 3,3-dichloro-5-propan-2-ylazepan-2-one?
The InChIKey is WKTGNRLNVJIWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl2NO/c1-6(2)7-3-4-12-8(13)9(10,11)5-7/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3,3-dichloro-5-propan-2-ylazepan-2-one?
3,3-dichloro-5-propan-2-ylazepan-2-one has a molecular weight of 224.13 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 69491145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).