3-chloro-5-propan-2-ylazepan-2-one

C9H16ClNO — CID 69491323

IUPAC3-chloro-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCNC(=O)C(Cl)C1
InChIInChI=1S/C9H16ClNO/c1-6(2)7-3-4-11-9(12)8(10)5-7/h6-8H,3-5H2,1-2H3,(H,11,12)
InChIKeyVAUDRQSYEHDAFE-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.78
Rot. Bonds1

About 3-chloro-5-propan-2-ylazepan-2-one

3-chloro-5-propan-2-ylazepan-2-one (PubChem CID 69491323) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 3-chloro-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name3-chloro-5-propan-2-ylazepan-2-one
PubChem CID69491323
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name3-chloro-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCNC(=O)C(Cl)C1
InChIInChI=1S/C9H16ClNO/c1-6(2)7-3-4-11-9(12)8(10)5-7/h6-8H,3-5H2,1-2H3,(H,11,12)
InChIKeyVAUDRQSYEHDAFE-UHFFFAOYSA-N
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.78
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-chloro-5-propan-2-ylazepan-2-one?
The IUPAC name of 3-chloro-5-propan-2-ylazepan-2-one (CID 69491323) is 3-chloro-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 3-chloro-5-propan-2-ylazepan-2-one?
The canonical SMILES for 3-chloro-5-propan-2-ylazepan-2-one is CC(C)C1CCNC(=O)C(Cl)C1.
What is the InChIKey of 3-chloro-5-propan-2-ylazepan-2-one?
The InChIKey is VAUDRQSYEHDAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-6(2)7-3-4-11-9(12)8(10)5-7/h6-8H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-chloro-5-propan-2-ylazepan-2-one?
3-chloro-5-propan-2-ylazepan-2-one has a molecular weight of 189.69 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 69491323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).