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

C6H6O — CID 70289585

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;hydrate
SMILESO.c1cc2ccc1-2
InChIInChI=1S/C6H4.H2O/c1-2-6-4-3-5(1)6;/h1-4H;1H2
InChIKeyANQPGQFNONIADO-UHFFFAOYSA-N
MW94.11 g/mol
LogP0.84
Rot. Bonds

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

bicyclo[2.2.0]hexa-1,3,5-triene;hydrate (PubChem CID 70289585) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;hydrate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;hydrate
PubChem CID70289585
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;hydrate
SMILESO.c1cc2ccc1-2
InChIInChI=1S/C6H4.H2O/c1-2-6-4-3-5(1)6;/h1-4H;1H2
InChIKeyANQPGQFNONIADO-UHFFFAOYSA-N
XLogP0.84
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;hydrate?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;hydrate (CID 70289585) is bicyclo[2.2.0]hexa-1,3,5-triene;hydrate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;hydrate?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;hydrate is O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;hydrate?
The InChIKey is ANQPGQFNONIADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.H2O/c1-2-6-4-3-5(1)6;/h1-4H;1H2.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;hydrate?
bicyclo[2.2.0]hexa-1,3,5-triene;hydrate has a molecular weight of 94.11 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;hydrate is sourced from PubChem (CID 70289585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).