1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane

C12H14BrNO — CID 84738582

IUPAC1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane
SMILESBrc1ccccc1OCC12CNCC1C2
InChIInChI=1S/C12H14BrNO/c13-10-3-1-2-4-11(10)15-8-12-5-9(12)6-14-7-12/h1-4,9,14H,5-8H2
InChIKeyIWSNTVZLPXJQSS-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.44
Rot. Bonds3

About 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane

1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 84738582) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID84738582
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane
SMILESBrc1ccccc1OCC12CNCC1C2
InChIInChI=1S/C12H14BrNO/c13-10-3-1-2-4-11(10)15-8-12-5-9(12)6-14-7-12/h1-4,9,14H,5-8H2
InChIKeyIWSNTVZLPXJQSS-UHFFFAOYSA-N
XLogP2.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane (CID 84738582) is 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane is Brc1ccccc1OCC12CNCC1C2.
What is the InChIKey of 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is IWSNTVZLPXJQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-10-3-1-2-4-11(10)15-8-12-5-9(12)6-14-7-12/h1-4,9,14H,5-8H2.
What are the key properties of 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 268.15 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 84738582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).