(1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione

C10H6Br2O2 — CID 178188733

IUPAC(1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
SMILESO=C1C(Br)=C[C@H]2[C@@H]1[C@H]1C=C[C@]2(Br)C1=O
InChIInChI=1S/C10H6Br2O2/c11-6-3-5-7(8(6)13)4-1-2-10(5,12)9(4)14/h1-5,7H/t4-,5+,7+,10-/m1/s1
InChIKeyQPIIZGUQJCFMDJ-IBLRLFODSA-N
MW317.96 g/mol
LogP1.98
Rot. Bonds

About (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione

(1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione (PubChem CID 178188733) has the molecular formula C10H6Br2O2 and a molecular weight of 317.96 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
PubChem CID178188733
Molecular FormulaC10H6Br2O2
Molecular Weight317.96 g/mol
Exact Mass315.87
IUPAC Name(1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
SMILESO=C1C(Br)=C[C@H]2[C@@H]1[C@H]1C=C[C@]2(Br)C1=O
InChIInChI=1S/C10H6Br2O2/c11-6-3-5-7(8(6)13)4-1-2-10(5,12)9(4)14/h1-5,7H/t4-,5+,7+,10-/m1/s1
InChIKeyQPIIZGUQJCFMDJ-IBLRLFODSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.96
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
The IUPAC name of (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione (CID 178188733) is (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
The canonical SMILES for (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione is O=C1C(Br)=C[C@H]2[C@@H]1[C@H]1C=C[C@]2(Br)C1=O.
What is the InChIKey of (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
The InChIKey is QPIIZGUQJCFMDJ-IBLRLFODSA-N. The full InChI is InChI=1S/C10H6Br2O2/c11-6-3-5-7(8(6)13)4-1-2-10(5,12)9(4)14/h1-5,7H/t4-,5+,7+,10-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
(1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione has a molecular weight of 317.96 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione is sourced from PubChem (CID 178188733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).