3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile

C23H19ClN6O2 — CID 118270829

About 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile

3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile (PubChem CID 118270829) has the molecular formula C23H19ClN6O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile.

Molecular Properties

• Compound Name: 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile
• PubChem CID: 118270829
• Molecular Formula: C23H19ClN6O2
• Molecular Weight: 446.90 g/mol
• Exact Mass: 446.13
• IUPAC Name: 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile
• SMILES: N#Cc1cc(Cl)cc(/C=C/C(=O)N2C[C@@H]3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3C2)c1
• InChI: InChI=1S/C23H19ClN6O2/c24-19-6-14(5-15(7-19)9-25)1-4-22(31)29-10-17-12-30(13-18(17)11-29)23(32)16-2-3-20-21(8-16)27-28-26-20/h1-8,17-18H,10-13H2,(H,26,27,28)/b4-1+/t17-,18-/m1/s1
• InChIKey: UKPJVILVDPYTHM-PESVTJQDSA-N
• XLogP: 2.73
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.90
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile?

The IUPAC name of 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile (CID 118270829) is 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile.

What is the SMILES notation for 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile?

The canonical SMILES for 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(/C=C/C(=O)N2C[C@@H]3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3C2)c1.

What is the InChIKey of 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile?

The InChIKey is UKPJVILVDPYTHM-PESVTJQDSA-N. The full InChI is InChI=1S/C23H19ClN6O2/c24-19-6-14(5-15(7-19)9-25)1-4-22(31)29-10-17-12-30(13-18(17)11-29)23(32)16-2-3-20-21(8-16)27-28-26-20/h1-8,17-18H,10-13H2,(H,26,27,28)/b4-1+/t17-,18-/m1/s1.

What are the key properties of 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile?

3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile has a molecular weight of 446.90 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile is sourced from PubChem (CID 118270829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).