6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile

C11H18N2 — CID 12868370

IUPAC6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile
SMILESCCC(CC)C1=C(C#N)CCCN1
InChIInChI=1S/C11H18N2/c1-3-9(4-2)11-10(8-12)6-5-7-13-11/h9,13H,3-7H2,1-2H3
InChIKeyKOEZKSIMBCKDIM-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.58
Rot. Bonds3

About 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile

6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile (PubChem CID 12868370) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile.

Molecular Properties

Compound Name6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile
PubChem CID12868370
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile
SMILESCCC(CC)C1=C(C#N)CCCN1
InChIInChI=1S/C11H18N2/c1-3-9(4-2)11-10(8-12)6-5-7-13-11/h9,13H,3-7H2,1-2H3
InChIKeyKOEZKSIMBCKDIM-UHFFFAOYSA-N
XLogP2.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile?
The IUPAC name of 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile (CID 12868370) is 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile.
What is the SMILES notation for 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile?
The canonical SMILES for 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile is CCC(CC)C1=C(C#N)CCCN1.
What is the InChIKey of 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile?
The InChIKey is KOEZKSIMBCKDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-3-9(4-2)11-10(8-12)6-5-7-13-11/h9,13H,3-7H2,1-2H3.
What are the key properties of 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile?
6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile has a molecular weight of 178.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentan-3-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile is sourced from PubChem (CID 12868370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).