3-(1-tert-butylcyclopentyl)propanenitrile

C12H21N — CID 20706574

IUPAC3-(1-tert-butylcyclopentyl)propanenitrile
SMILESCC(C)(C)C1(CCC#N)CCCC1
InChIInChI=1S/C12H21N/c1-11(2,3)12(9-6-10-13)7-4-5-8-12/h4-9H2,1-3H3
InChIKeyKEHDADLFRIMSAN-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.90
Rot. Bonds2

About 3-(1-tert-butylcyclopentyl)propanenitrile

3-(1-tert-butylcyclopentyl)propanenitrile (PubChem CID 20706574) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-(1-tert-butylcyclopentyl)propanenitrile.

Molecular Properties

Compound Name3-(1-tert-butylcyclopentyl)propanenitrile
PubChem CID20706574
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-(1-tert-butylcyclopentyl)propanenitrile
SMILESCC(C)(C)C1(CCC#N)CCCC1
InChIInChI=1S/C12H21N/c1-11(2,3)12(9-6-10-13)7-4-5-8-12/h4-9H2,1-3H3
InChIKeyKEHDADLFRIMSAN-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylcyclopentyl)propanenitrile?
The IUPAC name of 3-(1-tert-butylcyclopentyl)propanenitrile (CID 20706574) is 3-(1-tert-butylcyclopentyl)propanenitrile.
What is the SMILES notation for 3-(1-tert-butylcyclopentyl)propanenitrile?
The canonical SMILES for 3-(1-tert-butylcyclopentyl)propanenitrile is CC(C)(C)C1(CCC#N)CCCC1.
What is the InChIKey of 3-(1-tert-butylcyclopentyl)propanenitrile?
The InChIKey is KEHDADLFRIMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-11(2,3)12(9-6-10-13)7-4-5-8-12/h4-9H2,1-3H3.
What are the key properties of 3-(1-tert-butylcyclopentyl)propanenitrile?
3-(1-tert-butylcyclopentyl)propanenitrile has a molecular weight of 179.31 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylcyclopentyl)propanenitrile is sourced from PubChem (CID 20706574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).