1-(1-adamantyl)-2-chloroethanone

C12H17ClO — CID 12824145

IUPAC1-(1-adamantyl)-2-chloroethanone
SMILESO=C(CCl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17ClO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyLOCZPXWXTBYAPF-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.01
Rot. Bonds2

About 1-(1-adamantyl)-2-chloroethanone

1-(1-adamantyl)-2-chloroethanone (PubChem CID 12824145) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-chloroethanone
PubChem CID12824145
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-(1-adamantyl)-2-chloroethanone
SMILESO=C(CCl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17ClO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyLOCZPXWXTBYAPF-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(1-adamantyl)-2-chloroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-adamantyl)-2-fluoroethanone
CID 4015721
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
1-(1-adamantyl)pentan-1-one
CID 526927
1-(1-adamantyl)-2-(1-adamantylamino)ethanone
CID 3292373
3-acetyl-1-(1-adamantyl)pentane-1,4-dione
CID 15890051
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone
CID 4539241
1-(1-adamantyl)-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 2941897
1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride
CID 44656009
methyl-[2-oxo-2-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]ethyl]azanium
CID 2191496

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-chloroethanone?
The IUPAC name of 1-(1-adamantyl)-2-chloroethanone (CID 12824145) is 1-(1-adamantyl)-2-chloroethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-chloroethanone?
The canonical SMILES for 1-(1-adamantyl)-2-chloroethanone is O=C(CCl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-chloroethanone?
The InChIKey is LOCZPXWXTBYAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2.
What are the key properties of 1-(1-adamantyl)-2-chloroethanone?
1-(1-adamantyl)-2-chloroethanone has a molecular weight of 212.72 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-chloroethanone is sourced from PubChem (CID 12824145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).