2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene

C9H13NO7S2 — CID 88507934

IUPAC2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene
SMILESCOC1=CC(S(C)(=O)=O)(S(C)(=O)=O)C([N+](=O)[O-])C=C1
InChIInChI=1S/C9H13NO7S2/c1-17-7-4-5-8(10(11)12)9(6-7,18(2,13)14)19(3,15)16/h4-6,8H,1-3H3
InChIKeyQHNUOZXSUPUVRD-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.48
Rot. Bonds4

About 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene

2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene (PubChem CID 88507934) has the molecular formula C9H13NO7S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene
PubChem CID88507934
Molecular FormulaC9H13NO7S2
Molecular Weight311.34 g/mol
Exact Mass311.01
IUPAC Name2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene
SMILESCOC1=CC(S(C)(=O)=O)(S(C)(=O)=O)C([N+](=O)[O-])C=C1
InChIInChI=1S/C9H13NO7S2/c1-17-7-4-5-8(10(11)12)9(6-7,18(2,13)14)19(3,15)16/h4-6,8H,1-3H3
InChIKeyQHNUOZXSUPUVRD-UHFFFAOYSA-N
XLogP-0.48
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene (CID 88507934) is 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene is COC1=CC(S(C)(=O)=O)(S(C)(=O)=O)C([N+](=O)[O-])C=C1.
What is the InChIKey of 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene?
The InChIKey is QHNUOZXSUPUVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO7S2/c1-17-7-4-5-8(10(11)12)9(6-7,18(2,13)14)19(3,15)16/h4-6,8H,1-3H3.
What are the key properties of 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene?
2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene has a molecular weight of 311.34 g/mol, XLogP of -0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 88507934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).