5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile

C15H18N2O2 — CID 114221259

IUPAC5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
SMILESCOC1CCN(c2ccc(C=O)cc2C#N)C(C)C1
InChIInChI=1S/C15H18N2O2/c1-11-7-14(19-2)5-6-17(11)15-4-3-12(10-18)8-13(15)9-16/h3-4,8,10-11,14H,5-7H2,1-2H3
InChIKeyKBHYODMCSGLCNH-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.37
Rot. Bonds3

About 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile

5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile (PubChem CID 114221259) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
PubChem CID114221259
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
SMILESCOC1CCN(c2ccc(C=O)cc2C#N)C(C)C1
InChIInChI=1S/C15H18N2O2/c1-11-7-14(19-2)5-6-17(11)15-4-3-12(10-18)8-13(15)9-16/h3-4,8,10-11,14H,5-7H2,1-2H3
InChIKeyKBHYODMCSGLCNH-UHFFFAOYSA-N
XLogP2.37
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile (CID 114221259) is 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile is COC1CCN(c2ccc(C=O)cc2C#N)C(C)C1.
What is the InChIKey of 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile?
The InChIKey is KBHYODMCSGLCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-7-14(19-2)5-6-17(11)15-4-3-12(10-18)8-13(15)9-16/h3-4,8,10-11,14H,5-7H2,1-2H3.
What are the key properties of 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile?
5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 114221259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).