Ketamine

C₁₃H₁₆ClNO — CID 3821

About Ketamine

Ketamine (PubChem CID 3821) has the molecular formula C₁₃H₁₆ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one.

Molecular Properties

• Compound Name: Ketamine
• PubChem CID: 3821
• Molecular Formula: C₁₃H₁₆ClNO
• Molecular Weight: 237.73 g/mol
• Exact Mass: 237.09
• IUPAC Name: 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
• SMILES: CNC1(c2ccccc2Cl)CCCCC1=O
• InChI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
• InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	237.73
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Ketamine?

The IUPAC name of Ketamine (CID 3821) is 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one.

What is the SMILES notation for Ketamine?

The canonical SMILES for Ketamine is CNC1(c2ccccc2Cl)CCCCC1=O.

What is the InChIKey of Ketamine?

The InChIKey is YQEZLKZALYSWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3.

What are the key properties of Ketamine?

Ketamine has a molecular weight of 237.73 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ketamine is sourced from PubChem (CID 3821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3821 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1523 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.