3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile

C10H9BrN2 — CID 131182246

IUPAC3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc([C@@H]2CCN2)c1
InChIInChI=1S/C10H9BrN2/c11-9-4-7(6-12)3-8(5-9)10-1-2-13-10/h3-5,10,13H,1-2H2/t10-/m0/s1
InChIKeyOUXHGGJSKWJKNW-JTQLQIEISA-N
MW237.10 g/mol
LogP2.36
Rot. Bonds1

About 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile

3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile (PubChem CID 131182246) has the molecular formula C10H9BrN2 and a molecular weight of 237.10 g/mol. Its IUPAC name is 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile.

Molecular Properties

Compound Name3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile
PubChem CID131182246
Molecular FormulaC10H9BrN2
Molecular Weight237.10 g/mol
Exact Mass235.99
IUPAC Name3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc([C@@H]2CCN2)c1
InChIInChI=1S/C10H9BrN2/c11-9-4-7(6-12)3-8(5-9)10-1-2-13-10/h3-5,10,13H,1-2H2/t10-/m0/s1
InChIKeyOUXHGGJSKWJKNW-JTQLQIEISA-N
XLogP2.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile?
The IUPAC name of 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile (CID 131182246) is 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile.
What is the SMILES notation for 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile?
The canonical SMILES for 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile is N#Cc1cc(Br)cc([C@@H]2CCN2)c1.
What is the InChIKey of 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile?
The InChIKey is OUXHGGJSKWJKNW-JTQLQIEISA-N. The full InChI is InChI=1S/C10H9BrN2/c11-9-4-7(6-12)3-8(5-9)10-1-2-13-10/h3-5,10,13H,1-2H2/t10-/m0/s1.
What are the key properties of 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile?
3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile has a molecular weight of 237.10 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile is sourced from PubChem (CID 131182246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).