5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile

C12H18N2O — CID 66397395

IUPAC5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cccc1CO
InChIInChI=1S/C12H18N2O/c1-12(2,10-13)6-4-8-14-7-3-5-11(14)9-15/h3,5,7,15H,4,6,8-9H2,1-2H3
InChIKeyGXUXJROETGUKOM-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.31
Rot. Bonds5

About 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile

5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile (PubChem CID 66397395) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
PubChem CID66397395
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cccc1CO
InChIInChI=1S/C12H18N2O/c1-12(2,10-13)6-4-8-14-7-3-5-11(14)9-15/h3,5,7,15H,4,6,8-9H2,1-2H3
InChIKeyGXUXJROETGUKOM-UHFFFAOYSA-N
XLogP2.31
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 66403383
1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile
CID 114650903
2,2-dimethyl-5-(3-methyl-2-oxo-1-pyridinyl)pentanenitrile
CID 65257319
[1-[3-(dimethylamino)propyl]pyrrol-2-yl]methanol
CID 114526143
2,2-dimethyl-5-(4-propan-2-yloxyindol-1-yl)pentanenitrile
CID 83165281
5-[7-(aminomethyl)indol-1-yl]-2,2-dimethylpentanenitrile
CID 102913556
5-(2-ethylimidazol-1-yl)-2,2-dimethylpentanenitrile
CID 65255231
2,2-dimethyl-5-(2,3,4-trimethylpyrrol-1-yl)pentanenitrile
CID 65255282
2,2-dimethyl-5-(3-methylpyrazol-1-yl)pentanenitrile
CID 65255335
5-[7-(2-aminoethyl)indol-1-yl]-2,2-dimethylpentanenitrile
CID 102917116
5-[2-(ethylaminomethyl)imidazol-1-yl]-2,2-dimethylpentanenitrile
CID 65255371
5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]pentanenitrile
CID 66402231

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile (CID 66397395) is 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCn1cccc1CO.
What is the InChIKey of 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The InChIKey is GXUXJROETGUKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-12(2,10-13)6-4-8-14-7-3-5-11(14)9-15/h3,5,7,15H,4,6,8-9H2,1-2H3.
What are the key properties of 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile has a molecular weight of 206.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 66397395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).