1,2-dinitrocyclohexa-1,3-diene

C6H6N2O4 — CID 18624286

IUPAC1,2-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C([N+](=O)[O-])CCC=C1
InChIInChI=1S/C6H6N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3H,2,4H2
InChIKeyHULLUQGEXPWZPF-UHFFFAOYSA-N
MW170.12 g/mol
LogP1.10
Rot. Bonds2

About 1,2-dinitrocyclohexa-1,3-diene

1,2-dinitrocyclohexa-1,3-diene (PubChem CID 18624286) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 1,2-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-dinitrocyclohexa-1,3-diene
PubChem CID18624286
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name1,2-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C([N+](=O)[O-])CCC=C1
InChIInChI=1S/C6H6N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3H,2,4H2
InChIKeyHULLUQGEXPWZPF-UHFFFAOYSA-N
XLogP1.10
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,2-dinitrocyclohexa-1,3-diene?
The IUPAC name of 1,2-dinitrocyclohexa-1,3-diene (CID 18624286) is 1,2-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,2-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 1,2-dinitrocyclohexa-1,3-diene is O=[N+]([O-])C1=C([N+](=O)[O-])CCC=C1.
What is the InChIKey of 1,2-dinitrocyclohexa-1,3-diene?
The InChIKey is HULLUQGEXPWZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3H,2,4H2.
What are the key properties of 1,2-dinitrocyclohexa-1,3-diene?
1,2-dinitrocyclohexa-1,3-diene has a molecular weight of 170.12 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 18624286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).