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

C15H19N3 — CID 66633852

IUPAC2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile
SMILESN#Cc1ccccc1CC1CCNC2CCCN12
InChIInChI=1S/C15H19N3/c16-11-13-5-2-1-4-12(13)10-14-7-8-17-15-6-3-9-18(14)15/h1-2,4-5,14-15,17H,3,6-10H2
InChIKeyHXSKBOBNWKXOKT-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.88
Rot. Bonds2

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

2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile (PubChem CID 66633852) 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-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile
PubChem CID66633852
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-ylmethyl)benzonitrile
SMILESN#Cc1ccccc1CC1CCNC2CCCN12
InChIInChI=1S/C15H19N3/c16-11-13-5-2-1-4-12(13)10-14-7-8-17-15-6-3-9-18(14)15/h1-2,4-5,14-15,17H,3,6-10H2
InChIKeyHXSKBOBNWKXOKT-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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-ylmethyl)benzonitrile?
The IUPAC name of 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile (CID 66633852) is 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile?
The canonical SMILES for 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile is N#Cc1ccccc1CC1CCNC2CCCN12.
What is the InChIKey of 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile?
The InChIKey is HXSKBOBNWKXOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c16-11-13-5-2-1-4-12(13)10-14-7-8-17-15-6-3-9-18(14)15/h1-2,4-5,14-15,17H,3,6-10H2.
What are the key properties of 2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile?
2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 1.88, 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-ylmethyl)benzonitrile is sourced from PubChem (CID 66633852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).