3-(5,6-dimethoxy-3-pyridinyl)benzonitrile

C14H12N2O2 — CID 90046523

IUPAC3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
SMILESCOc1cc(-c2cccc(C#N)c2)cnc1OC
InChIInChI=1S/C14H12N2O2/c1-17-13-7-12(9-16-14(13)18-2)11-5-3-4-10(6-11)8-15/h3-7,9H,1-2H3
InChIKeyKGPOTEUDLLUXRI-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.64
Rot. Bonds3

About 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile

3-(5,6-dimethoxy-3-pyridinyl)benzonitrile (PubChem CID 90046523) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
PubChem CID90046523
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
SMILESCOc1cc(-c2cccc(C#N)c2)cnc1OC
InChIInChI=1S/C14H12N2O2/c1-17-13-7-12(9-16-14(13)18-2)11-5-3-4-10(6-11)8-15/h3-7,9H,1-2H3
InChIKeyKGPOTEUDLLUXRI-UHFFFAOYSA-N
XLogP2.64
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxyphenyl)benzonitrile
CID 4189594
methyl 3-(5,6-dimethoxy-3-pyridinyl)benzoate
CID 90046409
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-[(2-fluoro-3-methoxyphenyl)methoxy]benzonitrile
CID 104792137
3-fluoro-2-methoxy-5-(3-propan-2-ylphenyl)pyridine
CID 167219030
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 167877413
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(2,4-difluoro-3-pyridinyl)benzonitrile
CID 68537562
3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile
CID 70306985

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile?
The IUPAC name of 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile (CID 90046523) is 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile.
What is the SMILES notation for 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile?
The canonical SMILES for 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile is COc1cc(-c2cccc(C#N)c2)cnc1OC.
What is the InChIKey of 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile?
The InChIKey is KGPOTEUDLLUXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-17-13-7-12(9-16-14(13)18-2)11-5-3-4-10(6-11)8-15/h3-7,9H,1-2H3.
What are the key properties of 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile?
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile has a molecular weight of 240.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-3-pyridinyl)benzonitrile is sourced from PubChem (CID 90046523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).