(1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione

C10H10Br2O2 — CID 98083534

IUPAC(1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione
SMILESO=C1[C@@H]2C[C@@H]3C[C@@]1(Br)C[C@@](Br)(C2)C3=O
InChIInChI=1S/C10H10Br2O2/c11-9-2-5-1-6(8(9)14)3-10(12,4-9)7(5)13/h5-6H,1-4H2/t5-,6-,9-,10+/m1/s1
InChIKeyCUKJLWYGSXJZHD-QLSQZMLOSA-N
MW322.00 g/mol
LogP2.23
Rot. Bonds

About (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione

(1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione (PubChem CID 98083534) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione.

Molecular Properties

Compound Name(1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione
PubChem CID98083534
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name(1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione
SMILESO=C1[C@@H]2C[C@@H]3C[C@@]1(Br)C[C@@](Br)(C2)C3=O
InChIInChI=1S/C10H10Br2O2/c11-9-2-5-1-6(8(9)14)3-10(12,4-9)7(5)13/h5-6H,1-4H2/t5-,6-,9-,10+/m1/s1
InChIKeyCUKJLWYGSXJZHD-QLSQZMLOSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,5R,7R)-1,5-diaminoadamantane-2,6-dione
CID 98349629
3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one
CID 621471
bicyclo[1.1.1]pentan-2-one
CID 13356641
7,7-difluoro-3-oxabicyclo[3.3.1]nonane-2,4-dione
CID 87420614
1-aminoadamantan-2-one;hydrochloride
CID 12563251
(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one
CID 98137974
(5R,7R)-2-oxoadamantane-1-carboxylic acid
CID 7071792
tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
2-oxoadamantane-1-carboxylate
CID 73131505
(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one
CID 11781090
(1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
CID 57196131

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione?
The IUPAC name of (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione (CID 98083534) is (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione.
What is the SMILES notation for (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione?
The canonical SMILES for (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione is O=C1[C@@H]2C[C@@H]3C[C@@]1(Br)C[C@@](Br)(C2)C3=O.
What is the InChIKey of (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione?
The InChIKey is CUKJLWYGSXJZHD-QLSQZMLOSA-N. The full InChI is InChI=1S/C10H10Br2O2/c11-9-2-5-1-6(8(9)14)3-10(12,4-9)7(5)13/h5-6H,1-4H2/t5-,6-,9-,10+/m1/s1.
What are the key properties of (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione?
(1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione has a molecular weight of 322.00 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione is sourced from PubChem (CID 98083534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).