2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile

C9H13N3O — CID 82855595

IUPAC2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile
SMILESN#CCN1CCN2C(=O)CCC2C1
InChIInChI=1S/C9H13N3O/c10-3-4-11-5-6-12-8(7-11)1-2-9(12)13/h8H,1-2,4-7H2
InChIKeyLXJMTAKZZWUCMP-UHFFFAOYSA-N
MW179.22 g/mol
LogP-0.18
Rot. Bonds1

About 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile

2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile (PubChem CID 82855595) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile
PubChem CID82855595
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile
SMILESN#CCN1CCN2C(=O)CCC2C1
InChIInChI=1S/C9H13N3O/c10-3-4-11-5-6-12-8(7-11)1-2-9(12)13/h8H,1-2,4-7H2
InChIKeyLXJMTAKZZWUCMP-UHFFFAOYSA-N
XLogP-0.18
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile?
The IUPAC name of 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile (CID 82855595) is 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile?
The canonical SMILES for 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile is N#CCN1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile?
The InChIKey is LXJMTAKZZWUCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c10-3-4-11-5-6-12-8(7-11)1-2-9(12)13/h8H,1-2,4-7H2.
What are the key properties of 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile?
2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile has a molecular weight of 179.22 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile is sourced from PubChem (CID 82855595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).