3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid

C7H8N2O12S2 — CID 160673050

IUPAC3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid
SMILESO=CO.O=[N+]([O-])C1=CC(S(=O)(=O)O)(S(=O)(=O)O)C([N+](=O)[O-])C=C1
InChIInChI=1S/C6H6N2O10S2.CH2O2/c9-7(10)4-1-2-5(8(11)12)6(3-4,19(13,14)15)20(16,17)18;2-1-3/h1-3,5H,(H,13,14,15)(H,16,17,18);1H,(H,2,3)
InChIKeyRNEJCOUUQGPSNO-UHFFFAOYSA-N
MW376.28 g/mol
LogP-1.47
Rot. Bonds4

About 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid

3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid (PubChem CID 160673050) has the molecular formula C7H8N2O12S2 and a molecular weight of 376.28 g/mol. Its IUPAC name is 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid.

Molecular Properties

Compound Name3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid
PubChem CID160673050
Molecular FormulaC7H8N2O12S2
Molecular Weight376.28 g/mol
Exact Mass375.95
IUPAC Name3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid
SMILESO=CO.O=[N+]([O-])C1=CC(S(=O)(=O)O)(S(=O)(=O)O)C([N+](=O)[O-])C=C1
InChIInChI=1S/C6H6N2O10S2.CH2O2/c9-7(10)4-1-2-5(8(11)12)6(3-4,19(13,14)15)20(16,17)18;2-1-3/h1-3,5H,(H,13,14,15)(H,16,17,18);1H,(H,2,3)
InChIKeyRNEJCOUUQGPSNO-UHFFFAOYSA-N
XLogP-1.47
TPSA232.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid?
The IUPAC name of 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid (CID 160673050) is 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid.
What is the SMILES notation for 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid?
The canonical SMILES for 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid is O=CO.O=[N+]([O-])C1=CC(S(=O)(=O)O)(S(=O)(=O)O)C([N+](=O)[O-])C=C1.
What is the InChIKey of 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid?
The InChIKey is RNEJCOUUQGPSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O10S2.CH2O2/c9-7(10)4-1-2-5(8(11)12)6(3-4,19(13,14)15)20(16,17)18;2-1-3/h1-3,5H,(H,13,14,15)(H,16,17,18);1H,(H,2,3).
What are the key properties of 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid?
3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid has a molecular weight of 376.28 g/mol, XLogP of -1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid is sourced from PubChem (CID 160673050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).