2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile

C19H17BrN2O — CID 102575219

IUPAC2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile
SMILESCC1(C)C(=O)N(c2ccc(Br)cc2)C1(C#N)Cc1ccccc1
InChIInChI=1S/C19H17BrN2O/c1-18(2)17(23)22(16-10-8-15(20)9-11-16)19(18,13-21)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyMLPOETDRSLIVMU-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.33
Rot. Bonds3

About 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile

2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile (PubChem CID 102575219) has the molecular formula C19H17BrN2O and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile.

Molecular Properties

Compound Name2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile
PubChem CID102575219
Molecular FormulaC19H17BrN2O
Molecular Weight369.26 g/mol
Exact Mass368.05
IUPAC Name2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile
SMILESCC1(C)C(=O)N(c2ccc(Br)cc2)C1(C#N)Cc1ccccc1
InChIInChI=1S/C19H17BrN2O/c1-18(2)17(23)22(16-10-8-15(20)9-11-16)19(18,13-21)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyMLPOETDRSLIVMU-UHFFFAOYSA-N
XLogP4.33
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile?
The IUPAC name of 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile (CID 102575219) is 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile.
What is the SMILES notation for 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile?
The canonical SMILES for 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile is CC1(C)C(=O)N(c2ccc(Br)cc2)C1(C#N)Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile?
The InChIKey is MLPOETDRSLIVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O/c1-18(2)17(23)22(16-10-8-15(20)9-11-16)19(18,13-21)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile?
2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile has a molecular weight of 369.26 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-bromophenyl)-3,3-dimethyl-4-oxoazetidine-2-carbonitrile is sourced from PubChem (CID 102575219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).