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

C6H9Br2N — CID 124708671

IUPAC(1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane
SMILESBrC1(Br)[C@H]2CCNC[C@@H]21
InChIInChI=1S/C6H9Br2N/c7-6(8)4-1-2-9-3-5(4)6/h4-5,9H,1-3H2/t4-,5-/m0/s1
InChIKeyAJNIXRINLKCETA-WHFBIAKZSA-N
MW254.95 g/mol
LogP1.71
Rot. Bonds

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

(1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane (PubChem CID 124708671) has the molecular formula C6H9Br2N and a molecular weight of 254.95 g/mol. Its IUPAC name is (1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane
PubChem CID124708671
Molecular FormulaC6H9Br2N
Molecular Weight254.95 g/mol
Exact Mass252.91
IUPAC Name(1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane
SMILESBrC1(Br)[C@H]2CCNC[C@@H]21
InChIInChI=1S/C6H9Br2N/c7-6(8)4-1-2-9-3-5(4)6/h4-5,9H,1-3H2/t4-,5-/m0/s1
InChIKeyAJNIXRINLKCETA-WHFBIAKZSA-N
XLogP1.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.95
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane
CID 125424367
(1R,4R,6S,9S)-5,5,10,10-tetrabromotricyclo[7.1.0.04,6]decane
CID 1220422
(1S,4E,8S)-9,9-dibromobicyclo[6.1.0]non-4-ene
CID 98156795
10,10-dibromobicyclo[7.1.0]decane
CID 12759792
(4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride
CID 155819804
5,5-dimethyl-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[c]pyridine
CID 176945855
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
3-cyclobutyl-4-fluoro-4-methylpiperidine
CID 84717415
(1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane
CID 124710644
(1R,6S,7R)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane
CID 124710643
3-cyclohexyl-4-fluoro-4-methylpiperidine
CID 84721139
3-cycloheptyl-4-fluoro-4-methylpiperidine
CID 84723549

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane (CID 124708671) is (1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane is BrC1(Br)[C@H]2CCNC[C@@H]21.
What is the InChIKey of (1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane?
The InChIKey is AJNIXRINLKCETA-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H9Br2N/c7-6(8)4-1-2-9-3-5(4)6/h4-5,9H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane?
(1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane has a molecular weight of 254.95 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 124708671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).