3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile

C11H13N5 — CID 62671828

IUPAC3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H13N5/c12-5-9-11(15-3-2-14-9)16-4-1-8-6-13-7-10(8)16/h2-3,8,10,13H,1,4,6-7H2/t8-,10+/m0/s1
InChIKeyAXBJXBXZKLTBDC-WCBMZHEXSA-N
MW215.26 g/mol
LogP0.15
Rot. Bonds1

About 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile

3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile (PubChem CID 62671828) has the molecular formula C11H13N5 and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile
PubChem CID62671828
Molecular FormulaC11H13N5
Molecular Weight215.26 g/mol
Exact Mass215.12
IUPAC Name3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H13N5/c12-5-9-11(15-3-2-14-9)16-4-1-8-6-13-7-10(8)16/h2-3,8,10,13H,1,4,6-7H2/t8-,10+/m0/s1
InChIKeyAXBJXBXZKLTBDC-WCBMZHEXSA-N
XLogP0.15
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile (CID 62671828) is 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile?
The InChIKey is AXBJXBXZKLTBDC-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H13N5/c12-5-9-11(15-3-2-14-9)16-4-1-8-6-13-7-10(8)16/h2-3,8,10,13H,1,4,6-7H2/t8-,10+/m0/s1.
What are the key properties of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile?
3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 62671828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).