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

C7H12BrN — CID 124710644

IUPAC(1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane
SMILESC[C@]12CCNC[C@@H]1[C@@H]2Br
InChIInChI=1S/C7H12BrN/c1-7-2-3-9-4-5(7)6(7)8/h5-6,9H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyXSSHURPADRDLAP-VQVTYTSYSA-N
MW190.08 g/mol
LogP1.38
Rot. Bonds

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

(1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane (PubChem CID 124710644) has the molecular formula C7H12BrN and a molecular weight of 190.08 g/mol. Its IUPAC name is (1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane
PubChem CID124710644
Molecular FormulaC7H12BrN
Molecular Weight190.08 g/mol
Exact Mass189.02
IUPAC Name(1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane
SMILESC[C@]12CCNC[C@@H]1[C@@H]2Br
InChIInChI=1S/C7H12BrN/c1-7-2-3-9-4-5(7)6(7)8/h5-6,9H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyXSSHURPADRDLAP-VQVTYTSYSA-N
XLogP1.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.08
LogP ≤ 51.38
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

(1R,6S,7R)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane
CID 124710643
4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 140985384
6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexane
CID 130919289
3-cyclobutyl-4-fluoro-4-methylpiperidine
CID 84717415
(1S,6S)-7,7-dibromo-6-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride
CID 122163756
3-cyclohexyl-4-fluoro-4-methylpiperidine
CID 84721139
3-cycloheptyl-4-fluoro-4-methylpiperidine
CID 84723549
ethane;6-methyl-3-azabicyclo[4.1.0]heptane
CID 154650325
3-cyclopentyl-4-methyl-4-propan-2-ylpiperidine
CID 112570765
(3S,4S)-3,4-difluoro-4-methylpiperidine
CID 125117149
(3R)-3,4-dimethylpiperidin-4-ol
CID 153404832
(3R,4S)-4-methylpiperidine-3,4-diol
CID 55285415

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane (CID 124710644) is (1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane is C[C@]12CCNC[C@@H]1[C@@H]2Br.
What is the InChIKey of (1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane?
The InChIKey is XSSHURPADRDLAP-VQVTYTSYSA-N. The full InChI is InChI=1S/C7H12BrN/c1-7-2-3-9-4-5(7)6(7)8/h5-6,9H,2-4H2,1H3/t5-,6+,7+/m1/s1.
What are the key properties of (1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane?
(1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane has a molecular weight of 190.08 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 124710644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).