1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid

C6H6N2O7S — CID 88694502

IUPAC1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid
SMILESO=[N+]([O-])C1=CC=CC([N+](=O)[O-])(S(=O)(=O)O)C1
InChIInChI=1S/C6H6N2O7S/c9-7(10)5-2-1-3-6(4-5,8(11)12)16(13,14)15/h1-3H,4H2,(H,13,14,15)
InChIKeyOMWYIBTUOBTLSW-UHFFFAOYSA-N
MW250.19 g/mol
LogP-0.03
Rot. Bonds3

About 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid

1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88694502) has the molecular formula C6H6N2O7S and a molecular weight of 250.19 g/mol. Its IUPAC name is 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88694502
Molecular FormulaC6H6N2O7S
Molecular Weight250.19 g/mol
Exact Mass249.99
IUPAC Name1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid
SMILESO=[N+]([O-])C1=CC=CC([N+](=O)[O-])(S(=O)(=O)O)C1
InChIInChI=1S/C6H6N2O7S/c9-7(10)5-2-1-3-6(4-5,8(11)12)16(13,14)15/h1-3H,4H2,(H,13,14,15)
InChIKeyOMWYIBTUOBTLSW-UHFFFAOYSA-N
XLogP-0.03
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid (CID 88694502) is 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid is O=[N+]([O-])C1=CC=CC([N+](=O)[O-])(S(=O)(=O)O)C1.
What is the InChIKey of 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is OMWYIBTUOBTLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O7S/c9-7(10)5-2-1-3-6(4-5,8(11)12)16(13,14)15/h1-3H,4H2,(H,13,14,15).
What are the key properties of 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid?
1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 250.19 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88694502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).