4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile

C14H20N2O — CID 79097756

IUPAC4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1ccc(C(O)C2CC2)c1
InChIInChI=1S/C14H20N2O/c1-14(2,10-15)6-8-16-7-5-12(9-16)13(17)11-3-4-11/h5,7,9,11,13,17H,3-4,6,8H2,1-2H3
InChIKeyPKUFUFKSNJVEIX-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.87
Rot. Bonds5

About 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile

4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile (PubChem CID 79097756) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile
PubChem CID79097756
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1ccc(C(O)C2CC2)c1
InChIInChI=1S/C14H20N2O/c1-14(2,10-15)6-8-16-7-5-12(9-16)13(17)11-3-4-11/h5,7,9,11,13,17H,3-4,6,8H2,1-2H3
InChIKeyPKUFUFKSNJVEIX-UHFFFAOYSA-N
XLogP2.87
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile (CID 79097756) is 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1ccc(C(O)C2CC2)c1.
What is the InChIKey of 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile?
The InChIKey is PKUFUFKSNJVEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,10-15)6-8-16-7-5-12(9-16)13(17)11-3-4-11/h5,7,9,11,13,17H,3-4,6,8H2,1-2H3.
What are the key properties of 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile?
4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79097756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).