3,3-dihydroxybicyclo[2.2.1]heptan-2-one

C7H10O3 — CID 130030712

IUPAC3,3-dihydroxybicyclo[2.2.1]heptan-2-one
SMILESO=C1C2CCC(C2)C1(O)O
InChIInChI=1S/C7H10O3/c8-6-4-1-2-5(3-4)7(6,9)10/h4-5,9-10H,1-3H2
InChIKeyNLGDGOBRXAQTPT-UHFFFAOYSA-N
MW142.15 g/mol
LogP-0.33
Rot. Bonds

About 3,3-dihydroxybicyclo[2.2.1]heptan-2-one

3,3-dihydroxybicyclo[2.2.1]heptan-2-one (PubChem CID 130030712) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 3,3-dihydroxybicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3,3-dihydroxybicyclo[2.2.1]heptan-2-one
PubChem CID130030712
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name3,3-dihydroxybicyclo[2.2.1]heptan-2-one
SMILESO=C1C2CCC(C2)C1(O)O
InChIInChI=1S/C7H10O3/c8-6-4-1-2-5(3-4)7(6,9)10/h4-5,9-10H,1-3H2
InChIKeyNLGDGOBRXAQTPT-UHFFFAOYSA-N
XLogP-0.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxybicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3,3-dihydroxybicyclo[2.2.1]heptan-2-one (CID 130030712) is 3,3-dihydroxybicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3,3-dihydroxybicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3,3-dihydroxybicyclo[2.2.1]heptan-2-one is O=C1C2CCC(C2)C1(O)O.
What is the InChIKey of 3,3-dihydroxybicyclo[2.2.1]heptan-2-one?
The InChIKey is NLGDGOBRXAQTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c8-6-4-1-2-5(3-4)7(6,9)10/h4-5,9-10H,1-3H2.
What are the key properties of 3,3-dihydroxybicyclo[2.2.1]heptan-2-one?
3,3-dihydroxybicyclo[2.2.1]heptan-2-one has a molecular weight of 142.15 g/mol, XLogP of -0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxybicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 130030712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).