2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile

C15H18N4O — CID 102624588

IUPAC2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile
SMILESN#CCc1cc(N2CCN3C(=O)CCC3C2)ccc1N
InChIInChI=1S/C15H18N4O/c16-6-5-11-9-12(1-3-14(11)17)18-7-8-19-13(10-18)2-4-15(19)20/h1,3,9,13H,2,4-5,7-8,10,17H2
InChIKeySEXKAHPHCQKOJS-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.15
Rot. Bonds2

About 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile

2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile (PubChem CID 102624588) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile
PubChem CID102624588
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile
SMILESN#CCc1cc(N2CCN3C(=O)CCC3C2)ccc1N
InChIInChI=1S/C15H18N4O/c16-6-5-11-9-12(1-3-14(11)17)18-7-8-19-13(10-18)2-4-15(19)20/h1,3,9,13H,2,4-5,7-8,10,17H2
InChIKeySEXKAHPHCQKOJS-UHFFFAOYSA-N
XLogP1.15
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile (CID 102624588) is 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile is N#CCc1cc(N2CCN3C(=O)CCC3C2)ccc1N.
What is the InChIKey of 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile?
The InChIKey is SEXKAHPHCQKOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c16-6-5-11-9-12(1-3-14(11)17)18-7-8-19-13(10-18)2-4-15(19)20/h1,3,9,13H,2,4-5,7-8,10,17H2.
What are the key properties of 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile?
2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile has a molecular weight of 270.34 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 102624588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).