bicyclo[3.3.1]nona-1,3,5,7-tetraene

C9H8 — CID 141161601

IUPACbicyclo[3.3.1]nona-1,3,5,7-tetraene
SMILESC1=CC2=CC=CC(=C1)C2
InChIInChI=1S/C9H8/c1-3-8-5-2-6-9(4-1)7-8/h1-6H,7H2
InChIKeyXFKYCMHLZBCREK-UHFFFAOYSA-N
MW116.16 g/mol
LogP2.37
Rot. Bonds

About bicyclo[3.3.1]nona-1,3,5,7-tetraene

bicyclo[3.3.1]nona-1,3,5,7-tetraene (PubChem CID 141161601) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is bicyclo[3.3.1]nona-1,3,5,7-tetraene.

Molecular Properties

Compound Namebicyclo[3.3.1]nona-1,3,5,7-tetraene
PubChem CID141161601
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Namebicyclo[3.3.1]nona-1,3,5,7-tetraene
SMILESC1=CC2=CC=CC(=C1)C2
InChIInChI=1S/C9H8/c1-3-8-5-2-6-9(4-1)7-8/h1-6H,7H2
InChIKeyXFKYCMHLZBCREK-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.3.1]nona-1,3,5,7-tetraene?
The IUPAC name of bicyclo[3.3.1]nona-1,3,5,7-tetraene (CID 141161601) is bicyclo[3.3.1]nona-1,3,5,7-tetraene.
What is the SMILES notation for bicyclo[3.3.1]nona-1,3,5,7-tetraene?
The canonical SMILES for bicyclo[3.3.1]nona-1,3,5,7-tetraene is C1=CC2=CC=CC(=C1)C2.
What is the InChIKey of bicyclo[3.3.1]nona-1,3,5,7-tetraene?
The InChIKey is XFKYCMHLZBCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-3-8-5-2-6-9(4-1)7-8/h1-6H,7H2.
What are the key properties of bicyclo[3.3.1]nona-1,3,5,7-tetraene?
bicyclo[3.3.1]nona-1,3,5,7-tetraene has a molecular weight of 116.16 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.3.1]nona-1,3,5,7-tetraene is sourced from PubChem (CID 141161601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).