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

C9H7NO8 — CID 20515066

IUPAC4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)([N+](=O)[O-])C=CC1C(=O)O
InChIInChI=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)
InChIKeyIMQMMIHSHGLDEP-UHFFFAOYSA-N
MW257.15 g/mol
LogP-0.63
Rot. Bonds4

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 Name4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid
PubChem CID20515066
Molecular FormulaC9H7NO8
Molecular Weight257.15 g/mol
Exact Mass257.02
IUPAC Name4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)([N+](=O)[O-])C=CC1C(=O)O
InChIInChI=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)
InChIKeyIMQMMIHSHGLDEP-UHFFFAOYSA-N
XLogP-0.63
TPSA155.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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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).