6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene

C7H8BrIO — CID 169228146

IUPAC6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene
SMILESCOC1(I)C=CC=CC1Br
InChIInChI=1S/C7H8BrIO/c1-10-7(9)5-3-2-4-6(7)8/h2-6H,1H3
InChIKeyAPYGPIGFCZBGBW-UHFFFAOYSA-N
MW314.95 g/mol
LogP2.65
Rot. Bonds1

About 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene

6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene (PubChem CID 169228146) has the molecular formula C7H8BrIO and a molecular weight of 314.95 g/mol. Its IUPAC name is 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene
PubChem CID169228146
Molecular FormulaC7H8BrIO
Molecular Weight314.95 g/mol
Exact Mass313.88
IUPAC Name6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene
SMILESCOC1(I)C=CC=CC1Br
InChIInChI=1S/C7H8BrIO/c1-10-7(9)5-3-2-4-6(7)8/h2-6H,1H3
InChIKeyAPYGPIGFCZBGBW-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.95
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5,5-difluorocyclohexa-1,3-diene
CID 154291804
6-methoxy-6-methylcyclohexa-2,4-dien-1-amine
CID 67028805
5,6-dibromo-5-nitrosocyclohexa-1,3-diene
CID 87551950
1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane
CID 87907670
methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
CID 150388160
6-bromo-6-iodocyclohexa-2,4-dien-1-ol
CID 154174445
6-butyl-6-methoxycyclohexa-2,4-dien-1-ol
CID 67914629
[(1R,6R)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
CID 97304763
6-(hydroxymethyl)-6-methoxycyclohexa-2,4-dien-1-ol
CID 70370707
[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
CID 97304764
6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 66766829
1-amino-6-methoxycyclohexa-2,4-dien-1-ol
CID 174471508

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene (CID 169228146) is 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene is COC1(I)C=CC=CC1Br.
What is the InChIKey of 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene?
The InChIKey is APYGPIGFCZBGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrIO/c1-10-7(9)5-3-2-4-6(7)8/h2-6H,1H3.
What are the key properties of 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene?
6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene has a molecular weight of 314.95 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 169228146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).