3-(3-methylidenepiperidin-1-yl)butanenitrile

C10H16N2 — CID 130693759

IUPAC3-(3-methylidenepiperidin-1-yl)butanenitrile
SMILESC=C1CCCN(C(C)CC#N)C1
InChIInChI=1S/C10H16N2/c1-9-4-3-7-12(8-9)10(2)5-6-11/h10H,1,3-5,7-8H2,2H3
InChIKeyIKQWPLYDASRPEH-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.94
Rot. Bonds2

About 3-(3-methylidenepiperidin-1-yl)butanenitrile

3-(3-methylidenepiperidin-1-yl)butanenitrile (PubChem CID 130693759) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-(3-methylidenepiperidin-1-yl)butanenitrile.

Molecular Properties

Compound Name3-(3-methylidenepiperidin-1-yl)butanenitrile
PubChem CID130693759
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name3-(3-methylidenepiperidin-1-yl)butanenitrile
SMILESC=C1CCCN(C(C)CC#N)C1
InChIInChI=1S/C10H16N2/c1-9-4-3-7-12(8-9)10(2)5-6-11/h10H,1,3-5,7-8H2,2H3
InChIKeyIKQWPLYDASRPEH-UHFFFAOYSA-N
XLogP1.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-pyrrolidin-1-ylbutanenitrile
CID 46318245
3-(azocan-1-yl)butanenitrile
CID 60913131
3-(6-azaspiro[2.5]octan-6-yl)butanenitrile
CID 126990250
3-(4-butan-2-ylpiperazin-1-yl)butanenitrile
CID 62773827
3-[3-(methylamino)piperidin-1-yl]butanenitrile
CID 62547428
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile
CID 62111995
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile
CID 63312681
3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile
CID 62988698
3-(3-methylsulfanylpiperidin-1-yl)butanenitrile
CID 131043304
3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile
CID 164645160
3-(4-cyclopropylpiperazin-1-yl)butanenitrile
CID 61441190
3-(4-ethylpiperidin-1-yl)butanenitrile
CID 61361415

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylidenepiperidin-1-yl)butanenitrile?
The IUPAC name of 3-(3-methylidenepiperidin-1-yl)butanenitrile (CID 130693759) is 3-(3-methylidenepiperidin-1-yl)butanenitrile.
What is the SMILES notation for 3-(3-methylidenepiperidin-1-yl)butanenitrile?
The canonical SMILES for 3-(3-methylidenepiperidin-1-yl)butanenitrile is C=C1CCCN(C(C)CC#N)C1.
What is the InChIKey of 3-(3-methylidenepiperidin-1-yl)butanenitrile?
The InChIKey is IKQWPLYDASRPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-9-4-3-7-12(8-9)10(2)5-6-11/h10H,1,3-5,7-8H2,2H3.
What are the key properties of 3-(3-methylidenepiperidin-1-yl)butanenitrile?
3-(3-methylidenepiperidin-1-yl)butanenitrile has a molecular weight of 164.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylidenepiperidin-1-yl)butanenitrile is sourced from PubChem (CID 130693759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).