3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile

C13H18N2O — CID 167244780

IUPAC3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile
SMILESCCC(C)C(CC#N)c1cccnc1OC
InChIInChI=1S/C13H18N2O/c1-4-10(2)11(7-8-14)12-6-5-9-15-13(12)16-3/h5-6,9-11H,4,7H2,1-3H3
InChIKeyKBWSUTXPNHUIGO-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.13
Rot. Bonds5

About 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile

3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile (PubChem CID 167244780) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile.

Molecular Properties

Compound Name3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile
PubChem CID167244780
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile
SMILESCCC(C)C(CC#N)c1cccnc1OC
InChIInChI=1S/C13H18N2O/c1-4-10(2)11(7-8-14)12-6-5-9-15-13(12)16-3/h5-6,9-11H,4,7H2,1-3H3
InChIKeyKBWSUTXPNHUIGO-UHFFFAOYSA-N
XLogP3.13
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-2-methoxypyridine
CID 130368185
ethane;2-methoxy-3-propan-2-ylpyridine
CID 155741549
2-methoxy-3-[(2R)-3-methylbutan-2-yl]pyridine
CID 176962095
1-(2-methoxy-3-pyridinyl)propylhydrazine
CID 105281861
2-(2-ethoxy-3-pyridinyl)propanenitrile
CID 175668388
(1R)-1-(2-methoxy-3-pyridinyl)-N-methylethanamine
CID 55276659
1-amino-1-(2-methoxy-3-pyridinyl)propan-2-ol
CID 55292838
3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile
CID 155247382
2-(1-butan-2-ylpyrazol-3-yl)-1-(2-methoxy-3-pyridinyl)ethanamine
CID 105154650
2-ethoxy-3-propan-2-ylpyridine
CID 58551728
[4-methoxy-1-(2-methoxy-3-pyridinyl)-2-methylbutyl]hydrazine
CID 105337951
1-(2-methoxy-3-pyridinyl)-N-methylpentan-1-amine
CID 105125538

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile?
The IUPAC name of 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile (CID 167244780) is 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile.
What is the SMILES notation for 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile?
The canonical SMILES for 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile is CCC(C)C(CC#N)c1cccnc1OC.
What is the InChIKey of 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile?
The InChIKey is KBWSUTXPNHUIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-10(2)11(7-8-14)12-6-5-9-15-13(12)16-3/h5-6,9-11H,4,7H2,1-3H3.
What are the key properties of 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile?
3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile has a molecular weight of 218.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile is sourced from PubChem (CID 167244780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).