bicyclo[1.1.1]pentan-2-one

C5H6O — CID 13356641

IUPACbicyclo[1.1.1]pentan-2-one
SMILESO=C1C2CC1C2
InChIInChI=1S/C5H6O/c6-5-3-1-4(5)2-3/h3-4H,1-2H2
InChIKeyKBMABZPWNZJNMX-UHFFFAOYSA-N
MW82.10 g/mol
LogP0.60
Rot. Bonds

About bicyclo[1.1.1]pentan-2-one

bicyclo[1.1.1]pentan-2-one (PubChem CID 13356641) has the molecular formula C5H6O and a molecular weight of 82.10 g/mol. Its IUPAC name is bicyclo[1.1.1]pentan-2-one.

Molecular Properties

Compound Namebicyclo[1.1.1]pentan-2-one
PubChem CID13356641
Molecular FormulaC5H6O
Molecular Weight82.10 g/mol
Exact Mass82.04
IUPAC Namebicyclo[1.1.1]pentan-2-one
SMILESO=C1C2CC1C2
InChIInChI=1S/C5H6O/c6-5-3-1-4(5)2-3/h3-4H,1-2H2
InChIKeyKBMABZPWNZJNMX-UHFFFAOYSA-N
XLogP0.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.10
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[1.1.1]pentan-2-one?
The IUPAC name of bicyclo[1.1.1]pentan-2-one (CID 13356641) is bicyclo[1.1.1]pentan-2-one.
What is the SMILES notation for bicyclo[1.1.1]pentan-2-one?
The canonical SMILES for bicyclo[1.1.1]pentan-2-one is O=C1C2CC1C2.
What is the InChIKey of bicyclo[1.1.1]pentan-2-one?
The InChIKey is KBMABZPWNZJNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O/c6-5-3-1-4(5)2-3/h3-4H,1-2H2.
What are the key properties of bicyclo[1.1.1]pentan-2-one?
bicyclo[1.1.1]pentan-2-one has a molecular weight of 82.10 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[1.1.1]pentan-2-one is sourced from PubChem (CID 13356641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).