3-pyridin-2-ylheptanenitrile

C12H16N2 — CID 70542151

IUPAC3-pyridin-2-ylheptanenitrile
SMILESCCCCC(CC#N)c1ccccn1
InChIInChI=1S/C12H16N2/c1-2-3-6-11(8-9-13)12-7-4-5-10-14-12/h4-5,7,10-11H,2-3,6,8H2,1H3
InChIKeyXFHHOCMIFRCWQQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.27
Rot. Bonds5

About 3-pyridin-2-ylheptanenitrile

3-pyridin-2-ylheptanenitrile (PubChem CID 70542151) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-pyridin-2-ylheptanenitrile.

Molecular Properties

Compound Name3-pyridin-2-ylheptanenitrile
PubChem CID70542151
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-pyridin-2-ylheptanenitrile
SMILESCCCCC(CC#N)c1ccccn1
InChIInChI=1S/C12H16N2/c1-2-3-6-11(8-9-13)12-7-4-5-10-14-12/h4-5,7,10-11H,2-3,6,8H2,1H3
InChIKeyXFHHOCMIFRCWQQ-UHFFFAOYSA-N
XLogP3.27
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tridecan-6-ylpyridine
CID 139295924
2-decan-4-ylpyridine
CID 67882797
2-pentadecan-3-ylpyridine;hydrochloride
CID 175583895
3-phenyl-3-pyridin-2-ylpropanenitrile
CID 10465646
ethane;2-pentan-3-ylpyridine
CID 142883968
2-(1-bromohexadecyl)pyridine;hydrate
CID 175001127
2-pyridin-2-ylbutanenitrile
CID 12520509
2-[hydroxy(pyridin-2-yl)methyl]-2-methylbutanenitrile
CID 79137493
2-[[(1R)-1-pyridin-2-ylethyl]amino]acetonitrile
CID 81407753
2-(1-fluorobutyl)pyridine
CID 66584665
2-ethyl-N-[(1R)-1-pyridin-2-ylethyl]hexan-1-amine
CID 81407759
4-amino-4-pyridin-2-ylbutanenitrile
CID 116940079

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylheptanenitrile?
The IUPAC name of 3-pyridin-2-ylheptanenitrile (CID 70542151) is 3-pyridin-2-ylheptanenitrile.
What is the SMILES notation for 3-pyridin-2-ylheptanenitrile?
The canonical SMILES for 3-pyridin-2-ylheptanenitrile is CCCCC(CC#N)c1ccccn1.
What is the InChIKey of 3-pyridin-2-ylheptanenitrile?
The InChIKey is XFHHOCMIFRCWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-3-6-11(8-9-13)12-7-4-5-10-14-12/h4-5,7,10-11H,2-3,6,8H2,1H3.
What are the key properties of 3-pyridin-2-ylheptanenitrile?
3-pyridin-2-ylheptanenitrile has a molecular weight of 188.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylheptanenitrile is sourced from PubChem (CID 70542151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).