3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile

C15H16N2O — CID 79104855

IUPAC3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCCC(O)c1ccn(Cc2cccc(C#N)c2)c1
InChIInChI=1S/C15H16N2O/c1-2-15(18)14-6-7-17(11-14)10-13-5-3-4-12(8-13)9-16/h3-8,11,15,18H,2,10H2,1H3
InChIKeyVKCUHWGEIYJEQZ-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.85
Rot. Bonds4

About 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile

3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 79104855) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID79104855
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCCC(O)c1ccn(Cc2cccc(C#N)c2)c1
InChIInChI=1S/C15H16N2O/c1-2-15(18)14-6-7-17(11-14)10-13-5-3-4-12(8-13)9-16/h3-8,11,15,18H,2,10H2,1H3
InChIKeyVKCUHWGEIYJEQZ-UHFFFAOYSA-N
XLogP2.85
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 79108784
2-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79105114
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105638
1-[1-(2-ethylbutyl)pyrrol-3-yl]propan-1-ol
CID 82929201
3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile
CID 103938713
3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 63365245
3-(2-methylbutyl)benzonitrile
CID 56618618
4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79097598
3-propylbenzonitrile
CID 18415311
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 79102578

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile (CID 79104855) is 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile is CCC(O)c1ccn(Cc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is VKCUHWGEIYJEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-2-15(18)14-6-7-17(11-14)10-13-5-3-4-12(8-13)9-16/h3-8,11,15,18H,2,10H2,1H3.
What are the key properties of 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile?
3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79104855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).