(1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane

C8H12Br2 — CID 124921029

IUPAC(1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane
SMILESC[C@@H]1CCC[C@H]2[C@H]1C2(Br)Br
InChIInChI=1S/C8H12Br2/c1-5-3-2-4-6-7(5)8(6,9)10/h5-7H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyDDLGYTAQJREHKY-VQVTYTSYSA-N
MW267.99 g/mol
LogP3.54
Rot. Bonds

About (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane

(1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane (PubChem CID 124921029) has the molecular formula C8H12Br2 and a molecular weight of 267.99 g/mol. Its IUPAC name is (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane
PubChem CID124921029
Molecular FormulaC8H12Br2
Molecular Weight267.99 g/mol
Exact Mass265.93
IUPAC Name(1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane
SMILESC[C@@H]1CCC[C@H]2[C@H]1C2(Br)Br
InChIInChI=1S/C8H12Br2/c1-5-3-2-4-6-7(5)8(6,9)10/h5-7H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyDDLGYTAQJREHKY-VQVTYTSYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.99
LogP ≤ 53.54
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 (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane (CID 124921029) is (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane is C[C@@H]1CCC[C@H]2[C@H]1C2(Br)Br.
What is the InChIKey of (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane?
The InChIKey is DDLGYTAQJREHKY-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H12Br2/c1-5-3-2-4-6-7(5)8(6,9)10/h5-7H,2-4H2,1H3/t5-,6+,7+/m1/s1.
What are the key properties of (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane?
(1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane has a molecular weight of 267.99 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-7,7-dibromo-2-methylbicyclo[4.1.0]heptane is sourced from PubChem (CID 124921029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).