2-octylpyridine-3-carbonitrile;hydrochloride

C14H21ClN2 — CID 175099727

IUPAC2-octylpyridine-3-carbonitrile;hydrochloride
SMILESCCCCCCCCc1ncccc1C#N.Cl
InChIInChI=1S/C14H20N2.ClH/c1-2-3-4-5-6-7-10-14-13(12-15)9-8-11-16-14;/h8-9,11H,2-7,10H2,1H3;1H
InChIKeyJZZAJKKNLWNWOC-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.28
Rot. Bonds7

About 2-octylpyridine-3-carbonitrile;hydrochloride

2-octylpyridine-3-carbonitrile;hydrochloride (PubChem CID 175099727) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 2-octylpyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-octylpyridine-3-carbonitrile;hydrochloride
PubChem CID175099727
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name2-octylpyridine-3-carbonitrile;hydrochloride
SMILESCCCCCCCCc1ncccc1C#N.Cl
InChIInChI=1S/C14H20N2.ClH/c1-2-3-4-5-6-7-10-14-13(12-15)9-8-11-16-14;/h8-9,11H,2-7,10H2,1H3;1H
InChIKeyJZZAJKKNLWNWOC-UHFFFAOYSA-N
XLogP4.28
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-octylpyridine-3-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hexyl-3-hydroxypyridine-4-carbonitrile
CID 146507438
2-hexoxypyridine-3-carbonitrile
CID 29001326
2-dodecyl-3-ethylpyridine
CID 160514040
2-octylpyridin-3-amine
CID 23131469
3-methoxy-2-octylpyridine
CID 102048148
4-octylpyridine-3-carbonitrile
CID 102497290
2-(5-heptylpyrimidin-2-yl)benzonitrile
CID 21388844
2-hex-1-ynylpyridine-3-carbonitrile
CID 14090389
azane;2-butyl-3-methylpyridine
CID 175305988
3-dodecyl-2-methylpyridine;hydrochloride
CID 175157533
2-hexyl-3-methylpyridine;methanesulfonic acid
CID 174850851
2-(2,2-dimethoxyethyl)pyridine-3-carbonitrile
CID 13411117

Frequently Asked Questions

What is the IUPAC name of 2-octylpyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 2-octylpyridine-3-carbonitrile;hydrochloride (CID 175099727) is 2-octylpyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 2-octylpyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 2-octylpyridine-3-carbonitrile;hydrochloride is CCCCCCCCc1ncccc1C#N.Cl.
What is the InChIKey of 2-octylpyridine-3-carbonitrile;hydrochloride?
The InChIKey is JZZAJKKNLWNWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.ClH/c1-2-3-4-5-6-7-10-14-13(12-15)9-8-11-16-14;/h8-9,11H,2-7,10H2,1H3;1H.
What are the key properties of 2-octylpyridine-3-carbonitrile;hydrochloride?
2-octylpyridine-3-carbonitrile;hydrochloride has a molecular weight of 252.79 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylpyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 175099727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).