6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol

C6H4N4O5 — CID 22321033

IUPAC6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol
SMILES[N-]=[N+]=C1C=C([N+](=O)[O-])C=C([N+](=O)[O-])C1O
InChIInChI=1S/C6H4N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2,6,11H
InChIKeyJEWJSSVZWIFYKN-UHFFFAOYSA-N
MW212.12 g/mol
LogP-0.65
Rot. Bonds2

About 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol

6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol (PubChem CID 22321033) has the molecular formula C6H4N4O5 and a molecular weight of 212.12 g/mol. Its IUPAC name is 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol
PubChem CID22321033
Molecular FormulaC6H4N4O5
Molecular Weight212.12 g/mol
Exact Mass212.02
IUPAC Name6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol
SMILES[N-]=[N+]=C1C=C([N+](=O)[O-])C=C([N+](=O)[O-])C1O
InChIInChI=1S/C6H4N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2,6,11H
InChIKeyJEWJSSVZWIFYKN-UHFFFAOYSA-N
XLogP-0.65
TPSA142.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol (CID 22321033) is 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol is [N-]=[N+]=C1C=C([N+](=O)[O-])C=C([N+](=O)[O-])C1O.
What is the InChIKey of 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol?
The InChIKey is JEWJSSVZWIFYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2,6,11H.
What are the key properties of 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol?
6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol has a molecular weight of 212.12 g/mol, XLogP of -0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 22321033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).