(1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine

C5H9BrN2 — CID 89020736

IUPAC(1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine
SMILESNC1[C@H]2CN(Br)C[C@@H]12
InChIInChI=1S/C5H9BrN2/c6-8-1-3-4(2-8)5(3)7/h3-5H,1-2,7H2/t3-,4+,5?
InChIKeyBODUYJYXIGHEKN-NGQZWQHPSA-N
MW177.04 g/mol
LogP0.19
Rot. Bonds

About (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine

(1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 89020736) has the molecular formula C5H9BrN2 and a molecular weight of 177.04 g/mol. Its IUPAC name is (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name(1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID89020736
Molecular FormulaC5H9BrN2
Molecular Weight177.04 g/mol
Exact Mass175.99
IUPAC Name(1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine
SMILESNC1[C@H]2CN(Br)C[C@@H]12
InChIInChI=1S/C5H9BrN2/c6-8-1-3-4(2-8)5(3)7/h3-5H,1-2,7H2/t3-,4+,5?
InChIKeyBODUYJYXIGHEKN-NGQZWQHPSA-N
XLogP0.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine (CID 89020736) is (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine is NC1[C@H]2CN(Br)C[C@@H]12.
What is the InChIKey of (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is BODUYJYXIGHEKN-NGQZWQHPSA-N. The full InChI is InChI=1S/C5H9BrN2/c6-8-1-3-4(2-8)5(3)7/h3-5H,1-2,7H2/t3-,4+,5?.
What are the key properties of (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine?
(1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 177.04 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-bromo-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 89020736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).