4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C23H19N3O5 — CID 46738509

About 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 46738509) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

• Compound Name: 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
• PubChem CID: 46738509
• Molecular Formula: C23H19N3O5
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.13
• IUPAC Name: 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
• SMILES: Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)o1
• InChI: InChI=1S/C23H19N3O5/c1-12-2-3-13(26(29)30)10-15(12)18-7-4-14(31-18)11-24-25-21(27)19-16-5-6-17(20(19)22(25)28)23(16)8-9-23/h2-7,10-11,16-17,19-20H,8-9H2,1H3/b24-11+
• InChIKey: SMQKFABVURPXRP-BHGWPJFGSA-N
• XLogP: 3.69
• TPSA: 106.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	3.69
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 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?

The IUPAC name of 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 46738509) is 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

What is the SMILES notation for 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?

The canonical SMILES for 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)o1.

What is the InChIKey of 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?

The InChIKey is SMQKFABVURPXRP-BHGWPJFGSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-12-2-3-13(26(29)30)10-15(12)18-7-4-14(31-18)11-24-25-21(27)19-16-5-6-17(20(19)22(25)28)23(16)8-9-23/h2-7,10-11,16-17,19-20H,8-9H2,1H3/b24-11+.

What are the key properties of 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?

4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 417.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 46738509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).