bicyclo[4.1.0]hepta-1,3,5-triene;formic acid

C8H8O2 — CID 67585546

IUPACbicyclo[4.1.0]hepta-1,3,5-triene;formic acid
SMILESO=CO.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.CH2O2/c1-2-4-7-5-6(7)3-1;2-1-3/h1-4H,5H2;1H,(H,2,3)
InChIKeyVUXVSCCIGKBAEG-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.29
Rot. Bonds

About bicyclo[4.1.0]hepta-1,3,5-triene;formic acid

bicyclo[4.1.0]hepta-1,3,5-triene;formic acid (PubChem CID 67585546) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-triene;formic acid.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-triene;formic acid
PubChem CID67585546
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-triene;formic acid
SMILESO=CO.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.CH2O2/c1-2-4-7-5-6(7)3-1;2-1-3/h1-4H,5H2;1H,(H,2,3)
InChIKeyVUXVSCCIGKBAEG-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;formic acid?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;formic acid (CID 67585546) is bicyclo[4.1.0]hepta-1,3,5-triene;formic acid.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-triene;formic acid?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-triene;formic acid is O=CO.c1ccc2c(c1)C2.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-triene;formic acid?
The InChIKey is VUXVSCCIGKBAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.CH2O2/c1-2-4-7-5-6(7)3-1;2-1-3/h1-4H,5H2;1H,(H,2,3).
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-triene;formic acid?
bicyclo[4.1.0]hepta-1,3,5-triene;formic acid has a molecular weight of 136.15 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-triene;formic acid is sourced from PubChem (CID 67585546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).