1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile

C11H18N2 — CID 117003251

IUPAC1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESCCCCCN1CC=C(C#N)CC1
InChIInChI=1S/C11H18N2/c1-2-3-4-7-13-8-5-11(10-12)6-9-13/h5H,2-4,6-9H2,1H3
InChIKeyYCZLLZFDBGJGCR-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.33
Rot. Bonds4

About 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile

1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile (PubChem CID 117003251) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile
PubChem CID117003251
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESCCCCCN1CC=C(C#N)CC1
InChIInChI=1S/C11H18N2/c1-2-3-4-7-13-8-5-11(10-12)6-9-13/h5H,2-4,6-9H2,1H3
InChIKeyYCZLLZFDBGJGCR-UHFFFAOYSA-N
XLogP2.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.33
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 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The IUPAC name of 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile (CID 117003251) is 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile.
What is the SMILES notation for 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The canonical SMILES for 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile is CCCCCN1CC=C(C#N)CC1.
What is the InChIKey of 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The InChIKey is YCZLLZFDBGJGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-3-4-7-13-8-5-11(10-12)6-9-13/h5H,2-4,6-9H2,1H3.
What are the key properties of 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile?
1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile has a molecular weight of 178.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile is sourced from PubChem (CID 117003251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).