2aH-cyclobuta[c]isochromene

C11H8O — CID 91362959

IUPAC2aH-cyclobuta[c]isochromene
SMILESC1=CC2OC=c3ccccc3=C12
InChIInChI=1S/C11H8O/c1-2-4-9-8(3-1)7-12-11-6-5-10(9)11/h1-7,11H
InChIKeyPBKMAYHIMLWTKR-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.54
Rot. Bonds

About 2aH-cyclobuta[c]isochromene

2aH-cyclobuta[c]isochromene (PubChem CID 91362959) has the molecular formula C11H8O and a molecular weight of 156.18 g/mol. Its IUPAC name is 2aH-cyclobuta[c]isochromene.

Molecular Properties

Compound Name2aH-cyclobuta[c]isochromene
PubChem CID91362959
Molecular FormulaC11H8O
Molecular Weight156.18 g/mol
Exact Mass156.06
IUPAC Name2aH-cyclobuta[c]isochromene
SMILESC1=CC2OC=c3ccccc3=C12
InChIInChI=1S/C11H8O/c1-2-4-9-8(3-1)7-12-11-6-5-10(9)11/h1-7,11H
InChIKeyPBKMAYHIMLWTKR-UHFFFAOYSA-N
XLogP0.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2aH-cyclobuta[c]isochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2aH-cyclobuta[c]isochromene?
The IUPAC name of 2aH-cyclobuta[c]isochromene (CID 91362959) is 2aH-cyclobuta[c]isochromene.
What is the SMILES notation for 2aH-cyclobuta[c]isochromene?
The canonical SMILES for 2aH-cyclobuta[c]isochromene is C1=CC2OC=c3ccccc3=C12.
What is the InChIKey of 2aH-cyclobuta[c]isochromene?
The InChIKey is PBKMAYHIMLWTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O/c1-2-4-9-8(3-1)7-12-11-6-5-10(9)11/h1-7,11H.
What are the key properties of 2aH-cyclobuta[c]isochromene?
2aH-cyclobuta[c]isochromene has a molecular weight of 156.18 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2aH-cyclobuta[c]isochromene is sourced from PubChem (CID 91362959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).