1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile

C20H19N3O — CID 134363646

IUPAC1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESN#CN1CC2CCN(C(=O)c3cccc(-c4ccccc4)c3)C2C1
InChIInChI=1S/C20H19N3O/c21-14-22-12-18-9-10-23(19(18)13-22)20(24)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-13H2
InChIKeyPPHZJOGUKRXUKE-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.98
Rot. Bonds2

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

1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (PubChem CID 134363646) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.

Molecular Properties

Compound Name1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
PubChem CID134363646
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESN#CN1CC2CCN(C(=O)c3cccc(-c4ccccc4)c3)C2C1
InChIInChI=1S/C20H19N3O/c21-14-22-12-18-9-10-23(19(18)13-22)20(24)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-13H2
InChIKeyPPHZJOGUKRXUKE-UHFFFAOYSA-N
XLogP2.98
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.98
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-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The IUPAC name of 1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (CID 134363646) is 1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.
What is the SMILES notation for 1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The canonical SMILES for 1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is N#CN1CC2CCN(C(=O)c3cccc(-c4ccccc4)c3)C2C1.
What is the InChIKey of 1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The InChIKey is PPHZJOGUKRXUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c21-14-22-12-18-9-10-23(19(18)13-22)20(24)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-13H2.
What are the key properties of 1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is sourced from PubChem (CID 134363646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).