(1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride

C7H12Br2ClN — CID 122163756

IUPAC(1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride
SMILESC[C@]12CCNC[C@H]1C2(Br)Br.Cl
InChIInChI=1S/C7H11Br2N.ClH/c1-6-2-3-10-4-5(6)7(6,8)9;/h5,10H,2-4H2,1H3;1H/t5-,6+;/m1./s1
InChIKeyBQUGFWAXSNUFKN-IBTYICNHSA-N
MW305.44 g/mol
LogP2.52
Rot. Bonds

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

(1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride (PubChem CID 122163756) has the molecular formula C7H12Br2ClN and a molecular weight of 305.44 g/mol. Its IUPAC name is (1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride.

Molecular Properties

Compound Name(1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride
PubChem CID122163756
Molecular FormulaC7H12Br2ClN
Molecular Weight305.44 g/mol
Exact Mass302.90
IUPAC Name(1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride
SMILESC[C@]12CCNC[C@H]1C2(Br)Br.Cl
InChIInChI=1S/C7H11Br2N.ClH/c1-6-2-3-10-4-5(6)7(6,8)9;/h5,10H,2-4H2,1H3;1H/t5-,6+;/m1./s1
InChIKeyBQUGFWAXSNUFKN-IBTYICNHSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride?
The IUPAC name of (1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride (CID 122163756) is (1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride.
What is the SMILES notation for (1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride?
The canonical SMILES for (1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride is C[C@]12CCNC[C@H]1C2(Br)Br.Cl.
What is the InChIKey of (1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride?
The InChIKey is BQUGFWAXSNUFKN-IBTYICNHSA-N. The full InChI is InChI=1S/C7H11Br2N.ClH/c1-6-2-3-10-4-5(6)7(6,8)9;/h5,10H,2-4H2,1H3;1H/t5-,6+;/m1./s1.
What are the key properties of (1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride?
(1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride has a molecular weight of 305.44 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride is sourced from PubChem (CID 122163756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).