3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile

C17H20N2O2 — CID 57114717

IUPAC3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile
SMILESN#CCCC1(CC(O)CO)N=CC=C1Cc1ccccc1
InChIInChI=1S/C17H20N2O2/c18-9-4-8-17(12-16(21)13-20)15(7-10-19-17)11-14-5-2-1-3-6-14/h1-3,5-7,10,16,20-21H,4,8,11-13H2
InChIKeyYJCKATGGYGYMPD-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.03
Rot. Bonds7

About 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile

3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile (PubChem CID 57114717) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile
PubChem CID57114717
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile
SMILESN#CCCC1(CC(O)CO)N=CC=C1Cc1ccccc1
InChIInChI=1S/C17H20N2O2/c18-9-4-8-17(12-16(21)13-20)15(7-10-19-17)11-14-5-2-1-3-6-14/h1-3,5-7,10,16,20-21H,4,8,11-13H2
InChIKeyYJCKATGGYGYMPD-UHFFFAOYSA-N
XLogP2.03
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[6-[2-[(4-Fluorophenyl)methyl]pyrrol-2-yl]hexyl]pyrrol-2-yl]ethanol
CID 57306570
2-[(2-Benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol
CID 91481850
9-[2-(2-Phenylethyl)pyrrol-2-yl]nonane-1,8-diol
CID 56977286
2-(2-Benzylpyrrol-2-yl)ethanol
CID 56995075
2-[2-(2-Methyl-4-phenylbutan-2-yl)pyrrol-2-yl]ethanol
CID 57069278
2-(2-Methylpyrrol-2-yl)-3-phenylpropan-1-ol
CID 57112217
3-[2-(2-Hydroxyethyl)pyrrol-2-yl]-1-phenylpropan-1-ol
CID 57187788

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile?
The IUPAC name of 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile (CID 57114717) is 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile.
What is the SMILES notation for 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile?
The canonical SMILES for 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile is N#CCCC1(CC(O)CO)N=CC=C1Cc1ccccc1.
What is the InChIKey of 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile?
The InChIKey is YJCKATGGYGYMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c18-9-4-8-17(12-16(21)13-20)15(7-10-19-17)11-14-5-2-1-3-6-14/h1-3,5-7,10,16,20-21H,4,8,11-13H2.
What are the key properties of 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile?
3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile has a molecular weight of 284.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile is sourced from PubChem (CID 57114717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).