3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane

C10H16Br2 — CID 13148708

IUPAC3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCC1(Br)CC2C(CC1Br)C2(C)C
InChIInChI=1S/C10H16Br2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8H,4-5H2,1-3H3
InChIKeyTVMXSDUYGCDBRF-UHFFFAOYSA-N
MW296.05 g/mol
LogP3.97
Rot. Bonds

About 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane

3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane (PubChem CID 13148708) has the molecular formula C10H16Br2 and a molecular weight of 296.05 g/mol. Its IUPAC name is 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane
PubChem CID13148708
Molecular FormulaC10H16Br2
Molecular Weight296.05 g/mol
Exact Mass293.96
IUPAC Name3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCC1(Br)CC2C(CC1Br)C2(C)C
InChIInChI=1S/C10H16Br2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8H,4-5H2,1-3H3
InChIKeyTVMXSDUYGCDBRF-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.05
LogP ≤ 53.97
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 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane?
The IUPAC name of 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane (CID 13148708) is 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane.
What is the SMILES notation for 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane?
The canonical SMILES for 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane is CC1(Br)CC2C(CC1Br)C2(C)C.
What is the InChIKey of 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane?
The InChIKey is TVMXSDUYGCDBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane?
3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane has a molecular weight of 296.05 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane is sourced from PubChem (CID 13148708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).