1,5-dibromoadamantane-2,6-dione

C10H10Br2O2 — CID 2802823

IUPAC1,5-dibromoadamantane-2,6-dione
SMILESO=C1C2CC3CC1(Br)CC(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
InChIKeyCUKJLWYGSXJZHD-UHFFFAOYSA-N
MW322.00 g/mol
LogP2.23
Rot. Bonds

About 1,5-dibromoadamantane-2,6-dione

1,5-dibromoadamantane-2,6-dione (PubChem CID 2802823) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 1,5-dibromoadamantane-2,6-dione.

Molecular Properties

Compound Name1,5-dibromoadamantane-2,6-dione
PubChem CID2802823
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name1,5-dibromoadamantane-2,6-dione
SMILESO=C1C2CC3CC1(Br)CC(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
InChIKeyCUKJLWYGSXJZHD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromoadamantane-2,6-dione?
The IUPAC name of 1,5-dibromoadamantane-2,6-dione (CID 2802823) is 1,5-dibromoadamantane-2,6-dione.
What is the SMILES notation for 1,5-dibromoadamantane-2,6-dione?
The canonical SMILES for 1,5-dibromoadamantane-2,6-dione is O=C1C2CC3CC1(Br)CC(Br)(C2)C3=O.
What is the InChIKey of 1,5-dibromoadamantane-2,6-dione?
The InChIKey is CUKJLWYGSXJZHD-UHFFFAOYSA-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.
What are the key properties of 1,5-dibromoadamantane-2,6-dione?
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 1,5-dibromoadamantane-2,6-dione is sourced from PubChem (CID 2802823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).