(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione

C7H8O2 — CID 68535573

IUPAC(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
SMILESO=C1C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C7H8O2/c8-6-4-1-2-5(3-4)7(6)9/h4-5H,1-3H2/t4-,5+
InChIKeyDTKVZNFHNGLJBS-SYDPRGILSA-N
MW124.14 g/mol
LogP0.55
Rot. Bonds

About (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione

(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione (PubChem CID 68535573) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
PubChem CID68535573
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
SMILESO=C1C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C7H8O2/c8-6-4-1-2-5(3-4)7(6)9/h4-5H,1-3H2/t4-,5+
InChIKeyDTKVZNFHNGLJBS-SYDPRGILSA-N
XLogP0.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione (CID 68535573) is (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione is O=C1C(=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is DTKVZNFHNGLJBS-SYDPRGILSA-N. The full InChI is InChI=1S/C7H8O2/c8-6-4-1-2-5(3-4)7(6)9/h4-5H,1-3H2/t4-,5+.
What are the key properties of (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione?
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 124.14 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-bicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 68535573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).