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

C11H18Br2 — CID 125033803

IUPAC(1S,3R,6R)-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-HLTSFMKQSA-N
MW310.07 g/mol
LogP4.56
Rot. Bonds

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

(1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane (PubChem CID 125033803) has the molecular formula C11H18Br2 and a molecular weight of 310.07 g/mol. Its IUPAC name is (1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane
PubChem CID125033803
Molecular FormulaC11H18Br2
Molecular Weight310.07 g/mol
Exact Mass307.98
IUPAC Name(1S,3R,6R)-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-HLTSFMKQSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane
CID 95564931
1,3-ditert-butylcyclopentane;ethane
CID 161179598
(1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane
CID 15169266
trans-(1R,2R)-4-tert-butyl-2-fluorocyclohexan-1-ol
CID 130452306
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945
1,3-ditert-butylcyclohexane;sulfane
CID 159387743
(1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane
CID 101064308
2-(3-tert-butylcyclopentyl)ethanol
CID 23230209
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
1,4-ditert-butylcycloheptane
CID 58579546
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane?
The IUPAC name of (1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane (CID 125033803) is (1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane?
The canonical SMILES for (1S,3R,6R)-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 (1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane?
The InChIKey is FADDXBIWAZIYIU-HLTSFMKQSA-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 (1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane?
(1S,3R,6R)-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 (1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane is sourced from PubChem (CID 125033803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).