2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile

C15H19N3 — CID 66633853

IUPAC2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCNC2CCCN21
InChIInChI=1S/C15H19N3/c16-11-13(12-5-2-1-3-6-12)14-8-9-17-15-7-4-10-18(14)15/h1-3,5-6,13-15,17H,4,7-10H2
InChIKeyQZUVQJJSUXMYMB-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.08
Rot. Bonds2

About 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile

2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile (PubChem CID 66633853) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile
PubChem CID66633853
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCNC2CCCN21
InChIInChI=1S/C15H19N3/c16-11-13(12-5-2-1-3-6-12)14-8-9-17-15-7-4-10-18(14)15/h1-3,5-6,13-15,17H,4,7-10H2
InChIKeyQZUVQJJSUXMYMB-UHFFFAOYSA-N
XLogP2.08
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile (CID 66633853) is 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile is N#CC(c1ccccc1)C1CCNC2CCCN21.
What is the InChIKey of 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile?
The InChIKey is QZUVQJJSUXMYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c16-11-13(12-5-2-1-3-6-12)14-8-9-17-15-7-4-10-18(14)15/h1-3,5-6,13-15,17H,4,7-10H2.
What are the key properties of 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile?
2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile has a molecular weight of 241.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile is sourced from PubChem (CID 66633853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).