2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole

C68H49N17O4 — CID 157152149

About 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole

2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole (PubChem CID 157152149) has the molecular formula C68H49N17O4 and a molecular weight of 1168.26 g/mol. Its IUPAC name is 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole.

Molecular Properties

• Compound Name: 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
• PubChem CID: 157152149
• Molecular Formula: C68H49N17O4
• Molecular Weight: 1168.26 g/mol
• Exact Mass: 1167.42
• IUPAC Name: 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
• SMILES: Cc1cccc(N2Cc3nc(-c4ccccn4)oc3C2)c1.[C-]#[N+]c1cccc(-c2nc3c(o2)CN(c2ccccn2)C3)c1.[C-]#[N+]c1cccc(-c2nc3c(o2)CN(c2ncccc2[N+]#[C-])C3)c1.[C-]#[N+]c1cccnc1N1Cc2nc(-c3ccccn3)oc2C1
• InChI: InChI=1S/C18H11N5O.C17H12N4O.C17H15N3O.C16H11N5O/c1-19-13-6-3-5-12(9-13)18-22-15-10-23(11-16(15)24-18)17-14(20-2)7-4-8-21-17;1-18-13-6-4-5-12(9-13)17-20-14-10-21(11-15(14)22-17)16-7-2-3-8-19-16;1-12-5-4-6-13(9-12)20-10-15-16(11-20)21-17(19-15)14-7-2-3-8-18-14;1-17-11-6-4-8-19-15(11)21-9-13-14(10-21)22-16(20-13)12-5-2-3-7-18-12/h3-9H,10-11H2;2-9H,10-11H2;2-9H,10-11H2,1H3;2-8H,9-10H2
• InChIKey: ALJOOJMOATYGAT-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 198.97 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.26
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?

The IUPAC name of 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole (CID 157152149) is 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole.

What is the SMILES notation for 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?

The canonical SMILES for 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole is Cc1cccc(N2Cc3nc(-c4ccccn4)oc3C2)c1.[C-]#[N+]c1cccc(-c2nc3c(o2)CN(c2ccccn2)C3)c1.[C-]#[N+]c1cccc(-c2nc3c(o2)CN(c2ncccc2[N+]#[C-])C3)c1.[C-]#[N+]c1cccnc1N1Cc2nc(-c3ccccn3)oc2C1.

What is the InChIKey of 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?

The InChIKey is ALJOOJMOATYGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O.C17H12N4O.C17H15N3O.C16H11N5O/c1-19-13-6-3-5-12(9-13)18-22-15-10-23(11-16(15)24-18)17-14(20-2)7-4-8-21-17;1-18-13-6-4-5-12(9-13)17-20-14-10-21(11-15(14)22-17)16-7-2-3-8-19-16;1-12-5-4-6-13(9-12)20-10-15-16(11-20)21-17(19-15)14-7-2-3-8-18-14;1-17-11-6-4-8-19-15(11)21-9-13-14(10-21)22-16(20-13)12-5-2-3-7-18-12/h3-9H,10-11H2;2-9H,10-11H2;2-9H,10-11H2,1H3;2-8H,9-10H2.

What are the key properties of 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?

2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole has a molecular weight of 1168.26 g/mol, XLogP of 14.93, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;2-(3-isocyanophenyl)-5-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-isocyano-2-pyridinyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole;5-(3-methylphenyl)-2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole is sourced from PubChem (CID 157152149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).