adamantane;2-bromoacetaldehyde

C12H19BrO — CID 175315145

IUPACadamantane;2-bromoacetaldehyde
SMILESC1C2CC3CC1CC(C2)C3.O=CCBr
InChIInChI=1S/C10H16.C2H3BrO/c1-7-2-9-4-8(1)5-10(3-7)6-9;3-1-2-4/h7-10H,1-6H2;2H,1H2
InChIKeyBMODVQUHHSPVSB-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.41
Rot. Bonds1

About adamantane;2-bromoacetaldehyde

adamantane;2-bromoacetaldehyde (PubChem CID 175315145) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is adamantane;2-bromoacetaldehyde.

Molecular Properties

Compound Nameadamantane;2-bromoacetaldehyde
PubChem CID175315145
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Nameadamantane;2-bromoacetaldehyde
SMILESC1C2CC3CC1CC(C2)C3.O=CCBr
InChIInChI=1S/C10H16.C2H3BrO/c1-7-2-9-4-8(1)5-10(3-7)6-9;3-1-2-4/h7-10H,1-6H2;2H,1H2
InChIKeyBMODVQUHHSPVSB-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

adamantane;ethane
CID 90892828
pentacyclo[9.5.1.13,9.15,15.17,13]icosane
CID 86001136
bicyclo[2.2.1]heptane;2-fluoroacetaldehyde
CID 45123092
3-(2-adamantyl)propanal
CID 130025353
adamantane;ethane;methane
CID 157076952
adamantane;but-2-ene;ethane
CID 90963608
adamantane;ruthenium(2+)
CID 175795757
adamantane;hydrobromide
CID 68587587
adamantane;hydrate
CID 137498586
bis(1-adamantyl)methanimine
CID 87876115
adamantane;bis(bicyclo[2.2.1]heptane);ethane;propane
CID 160698530
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009

Frequently Asked Questions

What is the IUPAC name of adamantane;2-bromoacetaldehyde?
The IUPAC name of adamantane;2-bromoacetaldehyde (CID 175315145) is adamantane;2-bromoacetaldehyde.
What is the SMILES notation for adamantane;2-bromoacetaldehyde?
The canonical SMILES for adamantane;2-bromoacetaldehyde is C1C2CC3CC1CC(C2)C3.O=CCBr.
What is the InChIKey of adamantane;2-bromoacetaldehyde?
The InChIKey is BMODVQUHHSPVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C2H3BrO/c1-7-2-9-4-8(1)5-10(3-7)6-9;3-1-2-4/h7-10H,1-6H2;2H,1H2.
What are the key properties of adamantane;2-bromoacetaldehyde?
adamantane;2-bromoacetaldehyde has a molecular weight of 259.19 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;2-bromoacetaldehyde is sourced from PubChem (CID 175315145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).