1-(1-adamantyl)-2-bromoethanone;ethane

C14H23BrO — CID 91508009

IUPAC1-(1-adamantyl)-2-bromoethanone;ethane
SMILESCC.O=C(CBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17BrO.C2H6/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12;1-2/h8-10H,1-7H2;1-2H3
InChIKeyVMDCSCNIZPMAPT-UHFFFAOYSA-N
MW287.24 g/mol
LogP4.19
Rot. Bonds2

About 1-(1-adamantyl)-2-bromoethanone;ethane

1-(1-adamantyl)-2-bromoethanone;ethane (PubChem CID 91508009) has the molecular formula C14H23BrO and a molecular weight of 287.24 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-bromoethanone;ethane.

Molecular Properties

Compound Name1-(1-adamantyl)-2-bromoethanone;ethane
PubChem CID91508009
Molecular FormulaC14H23BrO
Molecular Weight287.24 g/mol
Exact Mass286.09
IUPAC Name1-(1-adamantyl)-2-bromoethanone;ethane
SMILESCC.O=C(CBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17BrO.C2H6/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12;1-2/h8-10H,1-7H2;1-2H3
InChIKeyVMDCSCNIZPMAPT-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-2-fluoroethanone
CID 4015721
1-(1-adamantyl)-2-chloroethanone
CID 12824145
1-(1-adamantyl)pentan-1-one
CID 526927
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-(2-methoxyethylamino)ethanone;hydrochloride
CID 2941897
methyl-[2-oxo-2-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]ethyl]azanium
CID 2191496
bis(1-adamantyl)methanimine
CID 87876115
[2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium
CID 21235347
1-(1-adamantyl)-2-(1-adamantylamino)ethanone
CID 3292373

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-bromoethanone;ethane?
The IUPAC name of 1-(1-adamantyl)-2-bromoethanone;ethane (CID 91508009) is 1-(1-adamantyl)-2-bromoethanone;ethane.
What is the SMILES notation for 1-(1-adamantyl)-2-bromoethanone;ethane?
The canonical SMILES for 1-(1-adamantyl)-2-bromoethanone;ethane is CC.O=C(CBr)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-bromoethanone;ethane?
The InChIKey is VMDCSCNIZPMAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO.C2H6/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12;1-2/h8-10H,1-7H2;1-2H3.
What are the key properties of 1-(1-adamantyl)-2-bromoethanone;ethane?
1-(1-adamantyl)-2-bromoethanone;ethane has a molecular weight of 287.24 g/mol, XLogP of 4.19, 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-bromoethanone;ethane is sourced from PubChem (CID 91508009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).