3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile

C12H12N6 — CID 24780744

IUPAC3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-n2nnc([C@H]3CCCN3)n2)c1
InChIInChI=1S/C12H12N6/c13-8-9-3-1-4-10(7-9)18-16-12(15-17-18)11-5-2-6-14-11/h1,3-4,7,11,14H,2,5-6H2/t11-/m1/s1
InChIKeyHYEVWPVQFIAWGK-LLVKDONJSA-N
MW240.27 g/mol
LogP0.96
Rot. Bonds2

About 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile

3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile (PubChem CID 24780744) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile
PubChem CID24780744
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-n2nnc([C@H]3CCCN3)n2)c1
InChIInChI=1S/C12H12N6/c13-8-9-3-1-4-10(7-9)18-16-12(15-17-18)11-5-2-6-14-11/h1,3-4,7,11,14H,2,5-6H2/t11-/m1/s1
InChIKeyHYEVWPVQFIAWGK-LLVKDONJSA-N
XLogP0.96
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile (CID 24780744) is 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile is N#Cc1cccc(-n2nnc([C@H]3CCCN3)n2)c1.
What is the InChIKey of 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile?
The InChIKey is HYEVWPVQFIAWGK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12N6/c13-8-9-3-1-4-10(7-9)18-16-12(15-17-18)11-5-2-6-14-11/h1,3-4,7,11,14H,2,5-6H2/t11-/m1/s1.
What are the key properties of 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile?
3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile has a molecular weight of 240.27 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-pyrrolidin-2-yl]tetrazol-2-yl]benzonitrile is sourced from PubChem (CID 24780744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).