(2R)-1-(1-adamantyl)-2-bromopropan-1-one

C13H19BrO — CID 7058463

IUPAC(2R)-1-(1-adamantyl)-2-bromopropan-1-one
SMILESC[C@@H](Br)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19BrO/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3/t8-,9?,10?,11?,13?/m1/s1
InChIKeyXABYMCZQJXPCLR-SEOMOHDOSA-N
MW271.20 g/mol
LogP3.56
Rot. Bonds2

About (2R)-1-(1-adamantyl)-2-bromopropan-1-one

(2R)-1-(1-adamantyl)-2-bromopropan-1-one (PubChem CID 7058463) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is (2R)-1-(1-adamantyl)-2-bromopropan-1-one.

Molecular Properties

Compound Name(2R)-1-(1-adamantyl)-2-bromopropan-1-one
PubChem CID7058463
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name(2R)-1-(1-adamantyl)-2-bromopropan-1-one
SMILESC[C@@H](Br)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19BrO/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3/t8-,9?,10?,11?,13?/m1/s1
InChIKeyXABYMCZQJXPCLR-SEOMOHDOSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.56
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-chloropropan-1-one
CID 87401227
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl]-methylazanium
CID 7064893
1-(1-adamantyl)-2,2-dihydroxyethanone
CID 15174047
[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl]-propan-2-ylazanium
CID 7470790
1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride
CID 21235387
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
1-(1-adamantyl)-2-morpholin-4-ylpropan-1-one chloride
CID 21236485
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride
CID 53351420
N,N-bis(2-methylpropyl)adamantane-1-carboxamide
CID 5210533
[2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate
CID 175398617
N'-(2-methylpropanoyl)adamantane-1-carbohydrazide
CID 2869304

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-adamantyl)-2-bromopropan-1-one?
The IUPAC name of (2R)-1-(1-adamantyl)-2-bromopropan-1-one (CID 7058463) is (2R)-1-(1-adamantyl)-2-bromopropan-1-one.
What is the SMILES notation for (2R)-1-(1-adamantyl)-2-bromopropan-1-one?
The canonical SMILES for (2R)-1-(1-adamantyl)-2-bromopropan-1-one is C[C@@H](Br)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-1-(1-adamantyl)-2-bromopropan-1-one?
The InChIKey is XABYMCZQJXPCLR-SEOMOHDOSA-N. The full InChI is InChI=1S/C13H19BrO/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3/t8-,9?,10?,11?,13?/m1/s1.
What are the key properties of (2R)-1-(1-adamantyl)-2-bromopropan-1-one?
(2R)-1-(1-adamantyl)-2-bromopropan-1-one has a molecular weight of 271.20 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-adamantyl)-2-bromopropan-1-one is sourced from PubChem (CID 7058463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).