1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide

C24H14N8O8 — CID 135486408

About 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide

1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide (PubChem CID 135486408) has the molecular formula C24H14N8O8 and a molecular weight of 542.42 g/mol. Its IUPAC name is 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
• PubChem CID: 135486408
• Molecular Formula: C24H14N8O8
• Molecular Weight: 542.42 g/mol
• Exact Mass: 542.09
• IUPAC Name: 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
• SMILES: O=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccc(C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
• InChI: InChI=1S/C24H14N8O8/c33-21(29-27-19-15-9-13(31(37)38)5-7-17(15)25-23(19)35)11-1-2-12(4-3-11)22(34)30-28-20-16-10-14(32(39)40)6-8-18(16)26-24(20)36/h1-10,25-26,35-36H/b29-27+,30-28+
• InChIKey: QPHRHQFOWMBRAL-QAVVBOBSSA-N
• XLogP: 5.72
• TPSA: 241.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide (CID 135486408) is 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide is O=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccc(C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.

What is the InChIKey of 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide?

The InChIKey is QPHRHQFOWMBRAL-QAVVBOBSSA-N. The full InChI is InChI=1S/C24H14N8O8/c33-21(29-27-19-15-9-13(31(37)38)5-7-17(15)25-23(19)35)11-1-2-12(4-3-11)22(34)30-28-20-16-10-14(32(39)40)6-8-18(16)26-24(20)36/h1-10,25-26,35-36H/b29-27+,30-28+.

What are the key properties of 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide?

1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide has a molecular weight of 542.42 g/mol, XLogP of 5.72, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide is sourced from PubChem (CID 135486408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).