2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C67H53N13O10 — CID 158813667

About 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 158813667) has the molecular formula C67H53N13O10 and a molecular weight of 1200.24 g/mol. Its IUPAC name is 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 158813667
• Molecular Formula: C67H53N13O10
• Molecular Weight: 1200.24 g/mol
• Exact Mass: 1199.40
• IUPAC Name: 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CC(=O)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.O=C1NCCn2c(-c3ccc([N+](=O)[O-])o3)nc3cccc1c32.O=C1NCCn2c(/C=C/c3ccccc3)nc3cccc1c32.O=C1NCCn2c(C#Cc3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C18H15N3O.C18H13N3O.C17H15N3O4.C14H10N4O4/c2*22-18-14-7-4-8-15-17(14)21(12-11-19-18)16(20-15)10-9-13-5-2-1-3-6-13;1-10(21)23-9-11-5-6-14(24-11)16-19-13-4-2-3-12-15(13)20(16)8-7-18-17(12)22;19-14-8-2-1-3-9-12(8)17(7-6-15-14)13(16-9)10-4-5-11(22-10)18(20)21/h1-10H,11-12H2,(H,19,22);1-8H,11-12H2,(H,19,22);2-6H,7-9H2,1H3,(H,18,22);1-5H,6-7H2,(H,15,19)/b10-9+
• InChIKey: IUZPDEZTKBDUPJ-WCVSPGPUSA-N
• XLogP: 9.18
• TPSA: 283.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.24
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 158813667) is 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CC(=O)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.O=C1NCCn2c(-c3ccc([N+](=O)[O-])o3)nc3cccc1c32.O=C1NCCn2c(/C=C/c3ccccc3)nc3cccc1c32.O=C1NCCn2c(C#Cc3ccccc3)nc3cccc1c32.

What is the InChIKey of 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is IUZPDEZTKBDUPJ-WCVSPGPUSA-N. The full InChI is InChI=1S/C18H15N3O.C18H13N3O.C17H15N3O4.C14H10N4O4/c2*22-18-14-7-4-8-15-17(14)21(12-11-19-18)16(20-15)10-9-13-5-2-1-3-6-13;1-10(21)23-9-11-5-6-14(24-11)16-19-13-4-2-3-12-15(13)20(16)8-7-18-17(12)22;19-14-8-2-1-3-9-12(8)17(7-6-15-14)13(16-9)10-4-5-11(22-10)18(20)21/h1-10H,11-12H2,(H,19,22);1-8H,11-12H2,(H,19,22);2-6H,7-9H2,1H3,(H,18,22);1-5H,6-7H2,(H,15,19)/b10-9+;;;.

What are the key properties of 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1200.24 g/mol, XLogP of 9.18, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158813667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).