1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid

C8H6N2O8 — CID 139658990

IUPAC1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C([N+](=O)[O-])=CC=CC1(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H6N2O8/c11-6(12)5-4(9(15)16)2-1-3-8(5,7(13)14)10(17)18/h1-3,5H,(H,11,12)(H,13,14)
InChIKeyMXXYLUWVLRUGTR-UHFFFAOYSA-N
MW258.14 g/mol
LogP-0.48
Rot. Bonds4

About 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid

1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 139658990) has the molecular formula C8H6N2O8 and a molecular weight of 258.14 g/mol. Its IUPAC name is 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID139658990
Molecular FormulaC8H6N2O8
Molecular Weight258.14 g/mol
Exact Mass258.01
IUPAC Name1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C([N+](=O)[O-])=CC=CC1(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H6N2O8/c11-6(12)5-4(9(15)16)2-1-3-8(5,7(13)14)10(17)18/h1-3,5H,(H,11,12)(H,13,14)
InChIKeyMXXYLUWVLRUGTR-UHFFFAOYSA-N
XLogP-0.48
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 139658990) is 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C([N+](=O)[O-])=CC=CC1(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is MXXYLUWVLRUGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O8/c11-6(12)5-4(9(15)16)2-1-3-8(5,7(13)14)10(17)18/h1-3,5H,(H,11,12)(H,13,14).
What are the key properties of 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 258.14 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 139658990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).