bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone

C12H14O — CID 175231232

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone
SMILESO=C1CCCCC1.c1cc2ccc1-2
InChIInChI=1S/C6H10O.C6H4/c7-6-4-2-1-3-5-6;1-2-6-4-3-5(1)6/h1-5H2;1-4H
InChIKeyGSSMWLQPETZGAI-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.19
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone

bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone (PubChem CID 175231232) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone
PubChem CID175231232
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone
SMILESO=C1CCCCC1.c1cc2ccc1-2
InChIInChI=1S/C6H10O.C6H4/c7-6-4-2-1-3-5-6;1-2-6-4-3-5(1)6/h1-5H2;1-4H
InChIKeyGSSMWLQPETZGAI-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone (CID 175231232) is bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone is O=C1CCCCC1.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone?
The InChIKey is GSSMWLQPETZGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C6H4/c7-6-4-2-1-3-5-6;1-2-6-4-3-5(1)6/h1-5H2;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone?
bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone has a molecular weight of 174.24 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone is sourced from PubChem (CID 175231232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).