2-hex-1-ynylpyridine-3-carbonitrile

C12H12N2 — CID 14090389

IUPAC2-hex-1-ynylpyridine-3-carbonitrile
SMILESCCCCC#Cc1ncccc1C#N
InChIInChI=1S/C12H12N2/c1-2-3-4-5-8-12-11(10-13)7-6-9-14-12/h6-7,9H,2-4H2,1H3
InChIKeyICYHPOWJSIBFKW-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.49
Rot. Bonds2

About 2-hex-1-ynylpyridine-3-carbonitrile

2-hex-1-ynylpyridine-3-carbonitrile (PubChem CID 14090389) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-hex-1-ynylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hex-1-ynylpyridine-3-carbonitrile
PubChem CID14090389
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name2-hex-1-ynylpyridine-3-carbonitrile
SMILESCCCCC#Cc1ncccc1C#N
InChIInChI=1S/C12H12N2/c1-2-3-4-5-8-12-11(10-13)7-6-9-14-12/h6-7,9H,2-4H2,1H3
InChIKeyICYHPOWJSIBFKW-UHFFFAOYSA-N
XLogP2.49
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynylpyridine-3-carbonitrile?
The IUPAC name of 2-hex-1-ynylpyridine-3-carbonitrile (CID 14090389) is 2-hex-1-ynylpyridine-3-carbonitrile.
What is the SMILES notation for 2-hex-1-ynylpyridine-3-carbonitrile?
The canonical SMILES for 2-hex-1-ynylpyridine-3-carbonitrile is CCCCC#Cc1ncccc1C#N.
What is the InChIKey of 2-hex-1-ynylpyridine-3-carbonitrile?
The InChIKey is ICYHPOWJSIBFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-2-3-4-5-8-12-11(10-13)7-6-9-14-12/h6-7,9H,2-4H2,1H3.
What are the key properties of 2-hex-1-ynylpyridine-3-carbonitrile?
2-hex-1-ynylpyridine-3-carbonitrile has a molecular weight of 184.24 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynylpyridine-3-carbonitrile is sourced from PubChem (CID 14090389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).