5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid

C12H9N3O3Se — CID 104608404

About 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid

5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 104608404) has the molecular formula C12H9N3O3Se and a molecular weight of 322.18 g/mol. Its IUPAC name is 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid
• PubChem CID: 104608404
• Molecular Formula: C12H9N3O3Se
• Molecular Weight: 322.18 g/mol
• Exact Mass: 322.98
• IUPAC Name: 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid
• SMILES: O=C(O)c1coc(CNc2cccc3c2N=[Se]=N3)c1
• InChI: InChI=1S/C12H9N3O3Se/c16-12(17)7-4-8(18-6-7)5-13-9-2-1-3-10-11(9)15-19-14-10/h1-4,6,13H,5H2,(H,16,17)
• InChIKey: LIJLUHZDAOEYOG-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 87.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.18
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid?

The IUPAC name of 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid (CID 104608404) is 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid.

What is the SMILES notation for 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid?

The canonical SMILES for 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNc2cccc3c2N=[Se]=N3)c1.

What is the InChIKey of 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid?

The InChIKey is LIJLUHZDAOEYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3Se/c16-12(17)7-4-8(18-6-7)5-13-9-2-1-3-10-11(9)15-19-14-10/h1-4,6,13H,5H2,(H,16,17).

What are the key properties of 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid?

5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 322.18 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).