2,4-dinitrocyclohexa-1,5-diene-1,4-diol

C6H6N2O6 — CID 141036863

IUPAC2,4-dinitrocyclohexa-1,5-diene-1,4-diol
SMILESO=[N+]([O-])C1=C(O)C=CC(O)([N+](=O)[O-])C1
InChIInChI=1S/C6H6N2O6/c9-5-1-2-6(10,8(13)14)3-4(5)7(11)12/h1-2,9-10H,3H2
InChIKeyDAOIMSUFRCKULS-UHFFFAOYSA-N
MW202.12 g/mol
LogP-0.04
Rot. Bonds2

About 2,4-dinitrocyclohexa-1,5-diene-1,4-diol

2,4-dinitrocyclohexa-1,5-diene-1,4-diol (PubChem CID 141036863) has the molecular formula C6H6N2O6 and a molecular weight of 202.12 g/mol. Its IUPAC name is 2,4-dinitrocyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name2,4-dinitrocyclohexa-1,5-diene-1,4-diol
PubChem CID141036863
Molecular FormulaC6H6N2O6
Molecular Weight202.12 g/mol
Exact Mass202.02
IUPAC Name2,4-dinitrocyclohexa-1,5-diene-1,4-diol
SMILESO=[N+]([O-])C1=C(O)C=CC(O)([N+](=O)[O-])C1
InChIInChI=1S/C6H6N2O6/c9-5-1-2-6(10,8(13)14)3-4(5)7(11)12/h1-2,9-10H,3H2
InChIKeyDAOIMSUFRCKULS-UHFFFAOYSA-N
XLogP-0.04
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 2,4-dinitrocyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 2,4-dinitrocyclohexa-1,5-diene-1,4-diol (CID 141036863) is 2,4-dinitrocyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 2,4-dinitrocyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 2,4-dinitrocyclohexa-1,5-diene-1,4-diol is O=[N+]([O-])C1=C(O)C=CC(O)([N+](=O)[O-])C1.
What is the InChIKey of 2,4-dinitrocyclohexa-1,5-diene-1,4-diol?
The InChIKey is DAOIMSUFRCKULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O6/c9-5-1-2-6(10,8(13)14)3-4(5)7(11)12/h1-2,9-10H,3H2.
What are the key properties of 2,4-dinitrocyclohexa-1,5-diene-1,4-diol?
2,4-dinitrocyclohexa-1,5-diene-1,4-diol has a molecular weight of 202.12 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitrocyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 141036863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).