2-(pyridin-2-ylmethyl)heptanenitrile

C13H18N2 — CID 67860506

IUPAC2-(pyridin-2-ylmethyl)heptanenitrile
SMILESCCCCCC(C#N)Cc1ccccn1
InChIInChI=1S/C13H18N2/c1-2-3-4-7-12(11-14)10-13-8-5-6-9-15-13/h5-6,8-9,12H,2-4,7,10H2,1H3
InChIKeyOQSCFMMRIYQWMD-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.34
Rot. Bonds6

About 2-(pyridin-2-ylmethyl)heptanenitrile

2-(pyridin-2-ylmethyl)heptanenitrile (PubChem CID 67860506) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethyl)heptanenitrile.

Molecular Properties

Compound Name2-(pyridin-2-ylmethyl)heptanenitrile
PubChem CID67860506
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-(pyridin-2-ylmethyl)heptanenitrile
SMILESCCCCCC(C#N)Cc1ccccn1
InChIInChI=1S/C13H18N2/c1-2-3-4-7-12(11-14)10-13-8-5-6-9-15-13/h5-6,8-9,12H,2-4,7,10H2,1H3
InChIKeyOQSCFMMRIYQWMD-UHFFFAOYSA-N
XLogP3.34
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-3-pyridin-2-ylpropanenitrile
CID 82502788
2-(2-chlorononyl)pyridine
CID 66459167
2-(2-bromodecyl)pyridine
CID 66452883
2-hexadecylpyridine;hydrate
CID 141211108
2-(3-methyloctyl)pyridine;hydrochloride
CID 172780204
2-(2-cyclopentyloctyl)pyridine
CID 57318579
N-(pyridin-2-ylmethyl)octan-2-amine
CID 43085262
2-undecylpyridine
CID 66882765
2-(4-methyl-2-propylpentyl)pyridine
CID 57227935
chromium;2-pentylpyridine;hydrochloride
CID 175220071
2-tetradecylpyridine;hydrochloride
CID 45489746
N-ethyl-1-pyridin-2-yloctan-3-amine
CID 105129891

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethyl)heptanenitrile?
The IUPAC name of 2-(pyridin-2-ylmethyl)heptanenitrile (CID 67860506) is 2-(pyridin-2-ylmethyl)heptanenitrile.
What is the SMILES notation for 2-(pyridin-2-ylmethyl)heptanenitrile?
The canonical SMILES for 2-(pyridin-2-ylmethyl)heptanenitrile is CCCCCC(C#N)Cc1ccccn1.
What is the InChIKey of 2-(pyridin-2-ylmethyl)heptanenitrile?
The InChIKey is OQSCFMMRIYQWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-3-4-7-12(11-14)10-13-8-5-6-9-15-13/h5-6,8-9,12H,2-4,7,10H2,1H3.
What are the key properties of 2-(pyridin-2-ylmethyl)heptanenitrile?
2-(pyridin-2-ylmethyl)heptanenitrile has a molecular weight of 202.30 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethyl)heptanenitrile is sourced from PubChem (CID 67860506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).