2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile

C11H11BrN2 — CID 170627224

IUPAC2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile
SMILESN#CCC1CCN1c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2/c12-9-1-3-10(4-2-9)14-8-6-11(14)5-7-13/h1-4,11H,5-6,8H2
InChIKeyVPVAYVRBJYYJFC-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.94
Rot. Bonds2

About 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile

2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile (PubChem CID 170627224) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile
PubChem CID170627224
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile
SMILESN#CCC1CCN1c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2/c12-9-1-3-10(4-2-9)14-8-6-11(14)5-7-13/h1-4,11H,5-6,8H2
InChIKeyVPVAYVRBJYYJFC-UHFFFAOYSA-N
XLogP2.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile (CID 170627224) is 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile is N#CCC1CCN1c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile?
The InChIKey is VPVAYVRBJYYJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-9-1-3-10(4-2-9)14-8-6-11(14)5-7-13/h1-4,11H,5-6,8H2.
What are the key properties of 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile?
2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile has a molecular weight of 251.13 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile is sourced from PubChem (CID 170627224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).