6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine

C7H8N4O8S — CID 88745764

IUPAC6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine
SMILESCS(=O)(=O)C1=CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])=C1N
InChIInChI=1S/C7H8N4O8S/c1-20(18,19)5-3-7(10(14)15,11(16)17)2-4(6(5)8)9(12)13/h3H,2,8H2,1H3
InChIKeyOKMUMZRPFGRIEC-UHFFFAOYSA-N
MW308.23 g/mol
LogP-0.98
Rot. Bonds4

About 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine

6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine (PubChem CID 88745764) has the molecular formula C7H8N4O8S and a molecular weight of 308.23 g/mol. Its IUPAC name is 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine
PubChem CID88745764
Molecular FormulaC7H8N4O8S
Molecular Weight308.23 g/mol
Exact Mass308.01
IUPAC Name6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine
SMILESCS(=O)(=O)C1=CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])=C1N
InChIInChI=1S/C7H8N4O8S/c1-20(18,19)5-3-7(10(14)15,11(16)17)2-4(6(5)8)9(12)13/h3H,2,8H2,1H3
InChIKeyOKMUMZRPFGRIEC-UHFFFAOYSA-N
XLogP-0.98
TPSA189.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine?
The IUPAC name of 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine (CID 88745764) is 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine is CS(=O)(=O)C1=CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])=C1N.
What is the InChIKey of 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine?
The InChIKey is OKMUMZRPFGRIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O8S/c1-20(18,19)5-3-7(10(14)15,11(16)17)2-4(6(5)8)9(12)13/h3H,2,8H2,1H3.
What are the key properties of 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine?
6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine has a molecular weight of 308.23 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 88745764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).