2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile

C12H15N3O — CID 71272457

IUPAC2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile
SMILESCOc1cc([C@H]2CNCCN2)ccc1C#N
InChIInChI=1S/C12H15N3O/c1-16-12-6-9(2-3-10(12)7-13)11-8-14-4-5-15-11/h2-3,6,11,14-15H,4-5,8H2,1H3/t11-/m1/s1
InChIKeyFTUWLEJJIPOEIA-LLVKDONJSA-N
MW217.27 g/mol
LogP0.80
Rot. Bonds2

About 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile

2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile (PubChem CID 71272457) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile
PubChem CID71272457
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile
SMILESCOc1cc([C@H]2CNCCN2)ccc1C#N
InChIInChI=1S/C12H15N3O/c1-16-12-6-9(2-3-10(12)7-13)11-8-14-4-5-15-11/h2-3,6,11,14-15H,4-5,8H2,1H3/t11-/m1/s1
InChIKeyFTUWLEJJIPOEIA-LLVKDONJSA-N
XLogP0.80
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile (CID 71272457) is 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile is COc1cc([C@H]2CNCCN2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile?
The InChIKey is FTUWLEJJIPOEIA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15N3O/c1-16-12-6-9(2-3-10(12)7-13)11-8-14-4-5-15-11/h2-3,6,11,14-15H,4-5,8H2,1H3/t11-/m1/s1.
What are the key properties of 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile?
2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile is sourced from PubChem (CID 71272457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).