2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile

C14H16N2O — CID 170904857

IUPAC2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile
SMILESCOc1ccc(C2=NCC(C)CC2)cc1C#N
InChIInChI=1S/C14H16N2O/c1-10-3-5-13(16-9-10)11-4-6-14(17-2)12(7-11)8-15/h4,6-7,10H,3,5,9H2,1-2H3
InChIKeyLWMWGTXHEDQOPY-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.79
Rot. Bonds2

About 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile

2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile (PubChem CID 170904857) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile
PubChem CID170904857
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile
SMILESCOc1ccc(C2=NCC(C)CC2)cc1C#N
InChIInChI=1S/C14H16N2O/c1-10-3-5-13(16-9-10)11-4-6-14(17-2)12(7-11)8-15/h4,6-7,10H,3,5,9H2,1-2H3
InChIKeyLWMWGTXHEDQOPY-UHFFFAOYSA-N
XLogP2.79
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile?
The IUPAC name of 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile (CID 170904857) is 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile is COc1ccc(C2=NCC(C)CC2)cc1C#N.
What is the InChIKey of 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile?
The InChIKey is LWMWGTXHEDQOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-3-5-13(16-9-10)11-4-6-14(17-2)12(7-11)8-15/h4,6-7,10H,3,5,9H2,1-2H3.
What are the key properties of 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile?
2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)benzonitrile is sourced from PubChem (CID 170904857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).