4-octylpyridine-3-carbonitrile

C14H20N2 — CID 102497290

IUPAC4-octylpyridine-3-carbonitrile
SMILESCCCCCCCCc1ccncc1C#N
InChIInChI=1S/C14H20N2/c1-2-3-4-5-6-7-8-13-9-10-16-12-14(13)11-15/h9-10,12H,2-8H2,1H3
InChIKeySVFVVFHWPAPQTC-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.86
Rot. Bonds7

About 4-octylpyridine-3-carbonitrile

4-octylpyridine-3-carbonitrile (PubChem CID 102497290) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 4-octylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-octylpyridine-3-carbonitrile
PubChem CID102497290
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name4-octylpyridine-3-carbonitrile
SMILESCCCCCCCCc1ccncc1C#N
InChIInChI=1S/C14H20N2/c1-2-3-4-5-6-7-8-13-9-10-16-12-14(13)11-15/h9-10,12H,2-8H2,1H3
InChIKeySVFVVFHWPAPQTC-UHFFFAOYSA-N
XLogP3.86
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 4-octylpyridine-3-carbonitrile?
The IUPAC name of 4-octylpyridine-3-carbonitrile (CID 102497290) is 4-octylpyridine-3-carbonitrile.
What is the SMILES notation for 4-octylpyridine-3-carbonitrile?
The canonical SMILES for 4-octylpyridine-3-carbonitrile is CCCCCCCCc1ccncc1C#N.
What is the InChIKey of 4-octylpyridine-3-carbonitrile?
The InChIKey is SVFVVFHWPAPQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-2-3-4-5-6-7-8-13-9-10-16-12-14(13)11-15/h9-10,12H,2-8H2,1H3.
What are the key properties of 4-octylpyridine-3-carbonitrile?
4-octylpyridine-3-carbonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylpyridine-3-carbonitrile is sourced from PubChem (CID 102497290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).