1-benzhydrylazetidine-3-carbonitrile

C17H16N2 — CID 2779290

IUPAC1-benzhydrylazetidine-3-carbonitrile
SMILESN#CC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H16N2/c18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,12-13H2
InChIKeyIXMOEAHDRKNAAG-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.23
Rot. Bonds3

About 1-benzhydrylazetidine-3-carbonitrile

1-benzhydrylazetidine-3-carbonitrile (PubChem CID 2779290) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-benzhydrylazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-benzhydrylazetidine-3-carbonitrile
PubChem CID2779290
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name1-benzhydrylazetidine-3-carbonitrile
SMILESN#CC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H16N2/c18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,12-13H2
InChIKeyIXMOEAHDRKNAAG-UHFFFAOYSA-N
XLogP3.23
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylazetidine-3-carbonitrile?
The IUPAC name of 1-benzhydrylazetidine-3-carbonitrile (CID 2779290) is 1-benzhydrylazetidine-3-carbonitrile.
What is the SMILES notation for 1-benzhydrylazetidine-3-carbonitrile?
The canonical SMILES for 1-benzhydrylazetidine-3-carbonitrile is N#CC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-benzhydrylazetidine-3-carbonitrile?
The InChIKey is IXMOEAHDRKNAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,12-13H2.
What are the key properties of 1-benzhydrylazetidine-3-carbonitrile?
1-benzhydrylazetidine-3-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylazetidine-3-carbonitrile is sourced from PubChem (CID 2779290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).