7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene

C6H4BCl — CID 23452085

IUPAC7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene
SMILESClB1c2ccccc21
InChIInChI=1S/C6H4BCl/c8-7-5-3-1-2-4-6(5)7/h1-4H
InChIKeyDIDWLUZOFZXONF-UHFFFAOYSA-N
MW122.36 g/mol
LogP0.34
Rot. Bonds

About 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene

7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 23452085) has the molecular formula C6H4BCl and a molecular weight of 122.36 g/mol. Its IUPAC name is 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID23452085
Molecular FormulaC6H4BCl
Molecular Weight122.36 g/mol
Exact Mass122.01
IUPAC Name7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene
SMILESClB1c2ccccc21
InChIInChI=1S/C6H4BCl/c8-7-5-3-1-2-4-6(5)7/h1-4H
InChIKeyDIDWLUZOFZXONF-UHFFFAOYSA-N
XLogP0.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.36
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-Phenylborepine
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Benzene hydrochloride
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7-Selenabicyclo[4.1.0]hepta-1,3,5-triene
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CID 85682145
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CID 101697465

Frequently Asked Questions

What is the IUPAC name of 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene (CID 23452085) is 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene is ClB1c2ccccc21.
What is the InChIKey of 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is DIDWLUZOFZXONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BCl/c8-7-5-3-1-2-4-6(5)7/h1-4H.
What are the key properties of 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene?
7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 122.36 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-7-borabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 23452085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).