1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene

C10H15NO6 — CID 67083421

IUPAC1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene
SMILESCOC1=CC(OC)C(OC)([N+](=O)[O-])C(OC)=C1
InChIInChI=1S/C10H15NO6/c1-14-7-5-8(15-2)10(17-4,11(12)13)9(6-7)16-3/h5-6,8H,1-4H3
InChIKeyQUVQKRJCHPAWOS-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.69
Rot. Bonds5

About 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene

1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene (PubChem CID 67083421) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene
PubChem CID67083421
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene
SMILESCOC1=CC(OC)C(OC)([N+](=O)[O-])C(OC)=C1
InChIInChI=1S/C10H15NO6/c1-14-7-5-8(15-2)10(17-4,11(12)13)9(6-7)16-3/h5-6,8H,1-4H3
InChIKeyQUVQKRJCHPAWOS-UHFFFAOYSA-N
XLogP0.69
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.69
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 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene?
The IUPAC name of 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene (CID 67083421) is 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene is COC1=CC(OC)C(OC)([N+](=O)[O-])C(OC)=C1.
What is the InChIKey of 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene?
The InChIKey is QUVQKRJCHPAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6/c1-14-7-5-8(15-2)10(17-4,11(12)13)9(6-7)16-3/h5-6,8H,1-4H3.
What are the key properties of 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene?
1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene has a molecular weight of 245.23 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,6-tetramethoxy-6-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 67083421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).