adamantane-2,4-dione

C10H12O2 — CID 528350

IUPACadamantane-2,4-dione
SMILESO=C1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C10H12O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-8H,1-4H2
InChIKeyFSLRANFXEMHCCW-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.19
Rot. Bonds

About adamantane-2,4-dione

adamantane-2,4-dione (PubChem CID 528350) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is adamantane-2,4-dione.

Molecular Properties

Compound Nameadamantane-2,4-dione
PubChem CID528350
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Nameadamantane-2,4-dione
SMILESO=C1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C10H12O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-8H,1-4H2
InChIKeyFSLRANFXEMHCCW-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of adamantane-2,4-dione?
The IUPAC name of adamantane-2,4-dione (CID 528350) is adamantane-2,4-dione.
What is the SMILES notation for adamantane-2,4-dione?
The canonical SMILES for adamantane-2,4-dione is O=C1C2CC3CC(C2)C(=O)C1C3.
What is the InChIKey of adamantane-2,4-dione?
The InChIKey is FSLRANFXEMHCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-8H,1-4H2.
What are the key properties of adamantane-2,4-dione?
adamantane-2,4-dione has a molecular weight of 164.20 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-2,4-dione is sourced from PubChem (CID 528350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).