(1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H17N3O5 — CID 124763468

About (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124763468) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 124763468
• Molecular Formula: C21H17N3O5
• Molecular Weight: 391.38 g/mol
• Exact Mass: 391.12
• IUPAC Name: (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)o1
• InChI: InChI=1S/C21H17N3O5/c1-11-2-5-14(24(27)28)9-16(11)17-7-6-15(29-17)10-22-23-20(25)18-12-3-4-13(8-12)19(18)21(23)26/h2-7,9-10,12-13,18-19H,8H2,1H3/b22-10-/t12-,13-,18+,19+/m0/s1
• InChIKey: NUFOTTDVOQMOLQ-PNCSLVEASA-N
• XLogP: 3.30
• TPSA: 106.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.38
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124763468) is (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)o1.

What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is NUFOTTDVOQMOLQ-PNCSLVEASA-N. The full InChI is InChI=1S/C21H17N3O5/c1-11-2-5-14(24(27)28)9-16(11)17-7-6-15(29-17)10-22-23-20(25)18-12-3-4-13(8-12)19(18)21(23)26/h2-7,9-10,12-13,18-19H,8H2,1H3/b22-10-/t12-,13-,18+,19+/m0/s1.

What are the key properties of (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 391.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124763468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).