5-bromo-5-iodocyclohexa-1,3-diene;hydrate

C6H8BrIO — CID 172757994

IUPAC5-bromo-5-iodocyclohexa-1,3-diene;hydrate
SMILESBrC1(I)C=CC=CC1.O
InChIInChI=1S/C6H6BrI.H2O/c7-6(8)4-2-1-3-5-6;/h1-4H,5H2;1H2
InChIKeyLHFIBPVIIOWRFO-UHFFFAOYSA-N
MW302.94 g/mol
LogP2.20
Rot. Bonds

About 5-bromo-5-iodocyclohexa-1,3-diene;hydrate

5-bromo-5-iodocyclohexa-1,3-diene;hydrate (PubChem CID 172757994) has the molecular formula C6H8BrIO and a molecular weight of 302.94 g/mol. Its IUPAC name is 5-bromo-5-iodocyclohexa-1,3-diene;hydrate.

Molecular Properties

Compound Name5-bromo-5-iodocyclohexa-1,3-diene;hydrate
PubChem CID172757994
Molecular FormulaC6H8BrIO
Molecular Weight302.94 g/mol
Exact Mass301.88
IUPAC Name5-bromo-5-iodocyclohexa-1,3-diene;hydrate
SMILESBrC1(I)C=CC=CC1.O
InChIInChI=1S/C6H6BrI.H2O/c7-6(8)4-2-1-3-5-6;/h1-4H,5H2;1H2
InChIKeyLHFIBPVIIOWRFO-UHFFFAOYSA-N
XLogP2.20
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.94
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
(1-bromocyclohexa-2,4-dien-1-yl)hydrazine
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5-ethyl-5-iodocyclohexa-1,3-diene
CID 70550002
(1S,7S)-8,8-dibromo-1,7-dimethylbicyclo[5.1.0]octa-2,4-diene
CID 98624826
dibromo-[(1-bromocyclohexa-2,4-dien-1-yl)methyl]silane
CID 154104999
5-bromo-5-cyclopropyloxycyclohexa-1,3-diene
CID 68699041
CID 163995556
CID 163995556
cyclohexa-2,4-diene-1,1-diamine;tetrahydrochloride
CID 19421136
cyclohexa-2,4-diene-1,1-diamine;methanamine
CID 174570033
1-chlorocyclohexa-2,4-diene-1-thiol
CID 155669989
5,5-bis(prop-2-enyl)cyclohexa-1,3-diene
CID 174405622
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CID 66721969

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-iodocyclohexa-1,3-diene;hydrate?
The IUPAC name of 5-bromo-5-iodocyclohexa-1,3-diene;hydrate (CID 172757994) is 5-bromo-5-iodocyclohexa-1,3-diene;hydrate.
What is the SMILES notation for 5-bromo-5-iodocyclohexa-1,3-diene;hydrate?
The canonical SMILES for 5-bromo-5-iodocyclohexa-1,3-diene;hydrate is BrC1(I)C=CC=CC1.O.
What is the InChIKey of 5-bromo-5-iodocyclohexa-1,3-diene;hydrate?
The InChIKey is LHFIBPVIIOWRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrI.H2O/c7-6(8)4-2-1-3-5-6;/h1-4H,5H2;1H2.
What are the key properties of 5-bromo-5-iodocyclohexa-1,3-diene;hydrate?
5-bromo-5-iodocyclohexa-1,3-diene;hydrate has a molecular weight of 302.94 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-iodocyclohexa-1,3-diene;hydrate is sourced from PubChem (CID 172757994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).