3-hexylpyrrolidine-1-carbonitrile

C11H20N2 — CID 129132511

IUPAC3-hexylpyrrolidine-1-carbonitrile
SMILESCCCCCCC1CCN(C#N)C1
InChIInChI=1S/C11H20N2/c1-2-3-4-5-6-11-7-8-13(9-11)10-12/h11H,2-9H2,1H3
InChIKeyIYJRPKHVGIAICT-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.76
Rot. Bonds5

About 3-hexylpyrrolidine-1-carbonitrile

3-hexylpyrrolidine-1-carbonitrile (PubChem CID 129132511) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-hexylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-hexylpyrrolidine-1-carbonitrile
PubChem CID129132511
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name3-hexylpyrrolidine-1-carbonitrile
SMILESCCCCCCC1CCN(C#N)C1
InChIInChI=1S/C11H20N2/c1-2-3-4-5-6-11-7-8-13(9-11)10-12/h11H,2-9H2,1H3
InChIKeyIYJRPKHVGIAICT-UHFFFAOYSA-N
XLogP2.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

acetylene;3-ethylpyrrolidine-1-carbonitrile
CID 170704684
3-(2-hydroxyethyl)pyrrolidine-1-carbonitrile
CID 114797591
4-ethylpiperidine-1-carbonitrile
CID 89030426
1,3-diheptylcyclohexane
CID 19973333
3-butyl-1-hexylpyrrolidine
CID 171570679
3-pentyl-1-propan-2-ylpyrrolidine
CID 145194112
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
(3R)-1-methyl-3-pentylpiperidine
CID 143571155
3-butyl-1-dodecylpyrrolidine;hydrofluoride
CID 175874831

Frequently Asked Questions

What is the IUPAC name of 3-hexylpyrrolidine-1-carbonitrile?
The IUPAC name of 3-hexylpyrrolidine-1-carbonitrile (CID 129132511) is 3-hexylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-hexylpyrrolidine-1-carbonitrile?
The canonical SMILES for 3-hexylpyrrolidine-1-carbonitrile is CCCCCCC1CCN(C#N)C1.
What is the InChIKey of 3-hexylpyrrolidine-1-carbonitrile?
The InChIKey is IYJRPKHVGIAICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-3-4-5-6-11-7-8-13(9-11)10-12/h11H,2-9H2,1H3.
What are the key properties of 3-hexylpyrrolidine-1-carbonitrile?
3-hexylpyrrolidine-1-carbonitrile has a molecular weight of 180.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 129132511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).