3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene]

C12H11Br — CID 90084679

IUPAC3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene]
SMILESBrC1C=C2C(=CC1)C21C=CC=CC1
InChIInChI=1S/C12H11Br/c13-9-4-5-10-11(8-9)12(10)6-2-1-3-7-12/h1-3,5-6,8-9H,4,7H2
InChIKeyWDLLJQSOEONTPQ-UHFFFAOYSA-N
MW235.12 g/mol
LogP3.52
Rot. Bonds

About 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene]

3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene] (PubChem CID 90084679) has the molecular formula C12H11Br and a molecular weight of 235.12 g/mol. Its IUPAC name is 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene].

Molecular Properties

Compound Name3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene]
PubChem CID90084679
Molecular FormulaC12H11Br
Molecular Weight235.12 g/mol
Exact Mass234.00
IUPAC Name3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene]
SMILESBrC1C=C2C(=CC1)C21C=CC=CC1
InChIInChI=1S/C12H11Br/c13-9-4-5-10-11(8-9)12(10)6-2-1-3-7-12/h1-3,5-6,8-9H,4,7H2
InChIKeyWDLLJQSOEONTPQ-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene]?
The IUPAC name of 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene] (CID 90084679) is 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene].
What is the SMILES notation for 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene]?
The canonical SMILES for 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene] is BrC1C=C2C(=CC1)C21C=CC=CC1.
What is the InChIKey of 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene]?
The InChIKey is WDLLJQSOEONTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br/c13-9-4-5-10-11(8-9)12(10)6-2-1-3-7-12/h1-3,5-6,8-9H,4,7H2.
What are the key properties of 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene]?
3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene] has a molecular weight of 235.12 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromospiro[bicyclo[4.1.0]hepta-1,5-diene-7,5'-cyclohexa-1,3-diene] is sourced from PubChem (CID 90084679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).