2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile

C13H20N2O2 — CID 114266638

IUPAC2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile
SMILESCCCC(O)c1ccn(CCOC(C)C#N)c1
InChIInChI=1S/C13H20N2O2/c1-3-4-13(16)12-5-6-15(10-12)7-8-17-11(2)9-14/h5-6,10-11,13,16H,3-4,7-8H2,1-2H3
InChIKeyXIXABGCTIHGTJR-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.25
Rot. Bonds7

About 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile

2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile (PubChem CID 114266638) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile
PubChem CID114266638
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile
SMILESCCCC(O)c1ccn(CCOC(C)C#N)c1
InChIInChI=1S/C13H20N2O2/c1-3-4-13(16)12-5-6-15(10-12)7-8-17-11(2)9-14/h5-6,10-11,13,16H,3-4,7-8H2,1-2H3
InChIKeyXIXABGCTIHGTJR-UHFFFAOYSA-N
XLogP2.25
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol
CID 104809209
1-[1-(methoxymethyl)pyrrol-3-yl]butan-1-ol
CID 79109993
5-[3-(1-hydroxybutyl)pyrrol-1-yl]pentan-1-ol
CID 79109219
1-[1-[3-(dimethylamino)propyl]pyrrol-3-yl]butan-1-ol
CID 114526149
1-(1-but-2-enylpyrrol-3-yl)butan-1-ol
CID 79109051
1-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]butan-1-ol
CID 79110104
4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile
CID 107906607
N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
CID 79108060
4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile
CID 79108225
1-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109053
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108378
1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109233

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile?
The IUPAC name of 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile (CID 114266638) is 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile.
What is the SMILES notation for 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile?
The canonical SMILES for 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile is CCCC(O)c1ccn(CCOC(C)C#N)c1.
What is the InChIKey of 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile?
The InChIKey is XIXABGCTIHGTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-4-13(16)12-5-6-15(10-12)7-8-17-11(2)9-14/h5-6,10-11,13,16H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile?
2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile has a molecular weight of 236.31 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile is sourced from PubChem (CID 114266638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).