5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene

C15H17N3O6 — CID 88684527

IUPAC5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene
SMILESCC1([N+](=O)[O-])C=CC=CC1([N+](=O)[O-])[N+](=O)[O-].Cc1ccccc1C
InChIInChI=1S/C8H10.C7H7N3O6/c1-7-5-3-4-6-8(7)2;1-6(8(11)12)4-2-3-5-7(6,9(13)14)10(15)16/h3-6H,1-2H3;2-5H,1H3
InChIKeyNJHPDRXLVCAILV-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.70
Rot. Bonds3

About 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene

5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene (PubChem CID 88684527) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene.

Molecular Properties

Compound Name5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene
PubChem CID88684527
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene
SMILESCC1([N+](=O)[O-])C=CC=CC1([N+](=O)[O-])[N+](=O)[O-].Cc1ccccc1C
InChIInChI=1S/C8H10.C7H7N3O6/c1-7-5-3-4-6-8(7)2;1-6(8(11)12)4-2-3-5-7(6,9(13)14)10(15)16/h3-6H,1-2H3;2-5H,1H3
InChIKeyNJHPDRXLVCAILV-UHFFFAOYSA-N
XLogP2.70
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
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 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene?
The IUPAC name of 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene (CID 88684527) is 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene.
What is the SMILES notation for 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene?
The canonical SMILES for 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene is CC1([N+](=O)[O-])C=CC=CC1([N+](=O)[O-])[N+](=O)[O-].Cc1ccccc1C.
What is the InChIKey of 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene?
The InChIKey is NJHPDRXLVCAILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H7N3O6/c1-7-5-3-4-6-8(7)2;1-6(8(11)12)4-2-3-5-7(6,9(13)14)10(15)16/h3-6H,1-2H3;2-5H,1H3.
What are the key properties of 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene?
5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene has a molecular weight of 335.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene is sourced from PubChem (CID 88684527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).