4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid

C₉H₇NO₈ — CID 20515066

About 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid

4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid (PubChem CID 20515066) has the molecular formula C₉H₇NO₈ and a molecular weight of 257.15 g/mol. Its IUPAC name is 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid.

Molecular Properties

• Compound Name: 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid
• PubChem CID: 20515066
• Molecular Formula: C₉H₇NO₈
• Molecular Weight: 257.15 g/mol
• Exact Mass: 257.02
• IUPAC Name: 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid
• SMILES: O=C(O)C1=CC(C(=O)O)([N+](=O)[O-])C=CC1C(=O)O
• InChI: InChI=1S/C9H7NO8/c11-6(12)4-1-2-9(8(15)16,10(17)18)3-5(4)7(13)14/h1-4H,(H,11,12)(H,13,14)(H,15,16)
• InChIKey: IMQMMIHSHGLDEP-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 155.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	257.15
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid?

The IUPAC name of 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid (CID 20515066) is 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid.

What is the SMILES notation for 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid?

The canonical SMILES for 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid is O=C(O)C1=CC(C(=O)O)([N+](=O)[O-])C=CC1C(=O)O.

What is the InChIKey of 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid?

The InChIKey is IMQMMIHSHGLDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO8/c11-6(12)4-1-2-9(8(15)16,10(17)18)3-5(4)7(13)14/h1-4H,(H,11,12)(H,13,14)(H,15,16).

What are the key properties of 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid?

4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid has a molecular weight of 257.15 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 20515066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20515066 — identifiers, structure, computed properties (public domain)

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