1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile

C13H15N3 — CID 134400495

IUPAC1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESN#CN1CC2CCN(c3ccccc3)C2C1
InChIInChI=1S/C13H15N3/c14-10-15-8-11-6-7-16(13(11)9-15)12-4-2-1-3-5-12/h1-5,11,13H,6-9H2
InChIKeyZYSDGTUUIZBONB-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.68
Rot. Bonds1

About 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile

1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (PubChem CID 134400495) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.

Molecular Properties

Compound Name1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
PubChem CID134400495
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESN#CN1CC2CCN(c3ccccc3)C2C1
InChIInChI=1S/C13H15N3/c14-10-15-8-11-6-7-16(13(11)9-15)12-4-2-1-3-5-12/h1-5,11,13H,6-9H2
InChIKeyZYSDGTUUIZBONB-UHFFFAOYSA-N
XLogP1.68
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The IUPAC name of 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (CID 134400495) is 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.
What is the SMILES notation for 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The canonical SMILES for 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is N#CN1CC2CCN(c3ccccc3)C2C1.
What is the InChIKey of 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The InChIKey is ZYSDGTUUIZBONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c14-10-15-8-11-6-7-16(13(11)9-15)12-4-2-1-3-5-12/h1-5,11,13H,6-9H2.
What are the key properties of 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is sourced from PubChem (CID 134400495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).