(1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane

C11H18Br2 — CID 95564931

IUPAC(1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane
SMILESCC(C)(C)[C@@H]1CC[C@H]2[C@@H](C1)C2(Br)Br
InChIInChI=1S/C11H18Br2/c1-10(2,3)7-4-5-8-9(6-7)11(8,12)13/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyFADDXBIWAZIYIU-HRDYMLBCSA-N
MW310.07 g/mol
LogP4.56
Rot. Bonds

About (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane

(1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane (PubChem CID 95564931) has the molecular formula C11H18Br2 and a molecular weight of 310.07 g/mol. Its IUPAC name is (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane
PubChem CID95564931
Molecular FormulaC11H18Br2
Molecular Weight310.07 g/mol
Exact Mass307.98
IUPAC Name(1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane
SMILESCC(C)(C)[C@@H]1CC[C@H]2[C@@H](C1)C2(Br)Br
InChIInChI=1S/C11H18Br2/c1-10(2,3)7-4-5-8-9(6-7)11(8,12)13/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyFADDXBIWAZIYIU-HRDYMLBCSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.07
LogP ≤ 54.56
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 (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane?
The IUPAC name of (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane (CID 95564931) is (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane?
The canonical SMILES for (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane is CC(C)(C)[C@@H]1CC[C@H]2[C@@H](C1)C2(Br)Br.
What is the InChIKey of (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane?
The InChIKey is FADDXBIWAZIYIU-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H18Br2/c1-10(2,3)7-4-5-8-9(6-7)11(8,12)13/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane?
(1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane has a molecular weight of 310.07 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane is sourced from PubChem (CID 95564931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).