1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol

C9H16BrNO — CID 112561422

IUPAC1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol
SMILESOC(CBr)CN1CC2CCC1C2
InChIInChI=1S/C9H16BrNO/c10-4-9(12)6-11-5-7-1-2-8(11)3-7/h7-9,12H,1-6H2
InChIKeyDCBJYRJOGZYJRT-UHFFFAOYSA-N
MW234.14 g/mol
LogP1.23
Rot. Bonds3

About 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol

1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol (PubChem CID 112561422) has the molecular formula C9H16BrNO and a molecular weight of 234.14 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol
PubChem CID112561422
Molecular FormulaC9H16BrNO
Molecular Weight234.14 g/mol
Exact Mass233.04
IUPAC Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol
SMILESOC(CBr)CN1CC2CCC1C2
InChIInChI=1S/C9H16BrNO/c10-4-9(12)6-11-5-7-1-2-8(11)3-7/h7-9,12H,1-6H2
InChIKeyDCBJYRJOGZYJRT-UHFFFAOYSA-N
XLogP1.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol?
The IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol (CID 112561422) is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol is OC(CBr)CN1CC2CCC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol?
The InChIKey is DCBJYRJOGZYJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO/c10-4-9(12)6-11-5-7-1-2-8(11)3-7/h7-9,12H,1-6H2.
What are the key properties of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol?
1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol has a molecular weight of 234.14 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol is sourced from PubChem (CID 112561422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).