5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene

C8H10N2O4 — CID 88503459

IUPAC5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene
SMILESCC1C([N+](=O)[O-])=CC=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4/c1-6-7(9(11)12)4-3-5-8(6,2)10(13)14/h3-6H,1-2H3
InChIKeyVJPDRBCLSASREP-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.39
Rot. Bonds2

About 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene

5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene (PubChem CID 88503459) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene
PubChem CID88503459
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene
SMILESCC1C([N+](=O)[O-])=CC=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4/c1-6-7(9(11)12)4-3-5-8(6,2)10(13)14/h3-6H,1-2H3
InChIKeyVJPDRBCLSASREP-UHFFFAOYSA-N
XLogP1.39
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.39
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 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene?
The IUPAC name of 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene (CID 88503459) is 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene is CC1C([N+](=O)[O-])=CC=CC1(C)[N+](=O)[O-].
What is the InChIKey of 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene?
The InChIKey is VJPDRBCLSASREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-6-7(9(11)12)4-3-5-8(6,2)10(13)14/h3-6H,1-2H3.
What are the key properties of 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene?
5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene has a molecular weight of 198.18 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 88503459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).