N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide

C13H9IN6O5S — CID 163614539

About N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide

N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide (PubChem CID 163614539) has the molecular formula C13H9IN6O5S and a molecular weight of 488.22 g/mol. Its IUPAC name is N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide
• PubChem CID: 163614539
• Molecular Formula: C13H9IN6O5S
• Molecular Weight: 488.22 g/mol
• Exact Mass: 487.94
• IUPAC Name: N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide
• SMILES: O=C(NC1=NN=IS1)C1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
• InChI: InChI=1S/C13H9IN6O5S/c21-10(17-13-18-19-14-26-13)4-1-5-6(2-4)9-7(3-8(5)20(24)25)15-11(22)12(23)16-9/h3-4H,1-2H2,(H,15,22)(H,16,23)(H,17,18,21)
• InChIKey: HIVVNVFBSPIPIL-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 162.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.22
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide?

The IUPAC name of N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide (CID 163614539) is N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide.

What is the SMILES notation for N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide?

The canonical SMILES for N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide is O=C(NC1=NN=IS1)C1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.

What is the InChIKey of N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide?

The InChIKey is HIVVNVFBSPIPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN6O5S/c21-10(17-13-18-19-14-26-13)4-1-5-6(2-4)9-7(3-8(5)20(24)25)15-11(22)12(23)16-9/h3-4H,1-2H2,(H,15,22)(H,16,23)(H,17,18,21).

What are the key properties of N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide?

N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide has a molecular weight of 488.22 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide is sourced from PubChem (CID 163614539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).