1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene

C7H6Br4 — CID 173120937

IUPAC1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene
SMILESCC1(Br)C(Br)=CCC(Br)=C1Br
InChIInChI=1S/C7H6Br4/c1-7(11)5(9)3-2-4(8)6(7)10/h3H,2H2,1H3
InChIKeyLTRJNKCGTKAHFZ-UHFFFAOYSA-N
MW409.74 g/mol
LogP4.82
Rot. Bonds

About 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene

1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene (PubChem CID 173120937) has the molecular formula C7H6Br4 and a molecular weight of 409.74 g/mol. Its IUPAC name is 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene
PubChem CID173120937
Molecular FormulaC7H6Br4
Molecular Weight409.74 g/mol
Exact Mass405.72
IUPAC Name1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene
SMILESCC1(Br)C(Br)=CCC(Br)=C1Br
InChIInChI=1S/C7H6Br4/c1-7(11)5(9)3-2-4(8)6(7)10/h3H,2H2,1H3
InChIKeyLTRJNKCGTKAHFZ-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 54.82
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 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene?
The IUPAC name of 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene (CID 173120937) is 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene.
What is the SMILES notation for 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene?
The canonical SMILES for 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene is CC1(Br)C(Br)=CCC(Br)=C1Br.
What is the InChIKey of 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene?
The InChIKey is LTRJNKCGTKAHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br4/c1-7(11)5(9)3-2-4(8)6(7)10/h3H,2H2,1H3.
What are the key properties of 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene?
1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene has a molecular weight of 409.74 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrabromo-3-methylcyclohexa-1,4-diene is sourced from PubChem (CID 173120937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).