6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid

C7H5BrO2 — CID 174378764

IUPAC6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid
SMILESBrc1c2cccc1-2.O=CO
InChIInChI=1S/C6H3Br.CH2O2/c7-6-4-2-1-3-5(4)6;2-1-3/h1-3H;1H,(H,2,3)
InChIKeyVRXHRTOQSFSREB-UHFFFAOYSA-N
MW201.02 g/mol
LogP2.13
Rot. Bonds

About 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid

6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid (PubChem CID 174378764) has the molecular formula C7H5BrO2 and a molecular weight of 201.02 g/mol. Its IUPAC name is 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid.

Molecular Properties

Compound Name6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid
PubChem CID174378764
Molecular FormulaC7H5BrO2
Molecular Weight201.02 g/mol
Exact Mass199.95
IUPAC Name6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid
SMILESBrc1c2cccc1-2.O=CO
InChIInChI=1S/C6H3Br.CH2O2/c7-6-4-2-1-3-5(4)6;2-1-3/h1-3H;1H,(H,2,3)
InChIKeyVRXHRTOQSFSREB-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.02
LogP ≤ 52.13
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 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid?
The IUPAC name of 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid (CID 174378764) is 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid.
What is the SMILES notation for 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid?
The canonical SMILES for 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid is Brc1c2cccc1-2.O=CO.
What is the InChIKey of 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid?
The InChIKey is VRXHRTOQSFSREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br.CH2O2/c7-6-4-2-1-3-5(4)6;2-1-3/h1-3H;1H,(H,2,3).
What are the key properties of 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid?
6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid has a molecular weight of 201.02 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid is sourced from PubChem (CID 174378764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).