6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene

C11H15NO2 — CID 175016896

IUPAC6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene
SMILESC=CC1C(C)=CC(C)=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C11H15NO2/c1-5-10-9(3)6-8(2)7-11(10,4)12(13)14/h5-7,10H,1H2,2-4H3
InChIKeyITIBXBBVGURALI-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.73
Rot. Bonds2

About 6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene

6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene (PubChem CID 175016896) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene
PubChem CID175016896
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene
SMILESC=CC1C(C)=CC(C)=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C11H15NO2/c1-5-10-9(3)6-8(2)7-11(10,4)12(13)14/h5-7,10H,1H2,2-4H3
InChIKeyITIBXBBVGURALI-UHFFFAOYSA-N
XLogP2.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene (CID 175016896) is 6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene is C=CC1C(C)=CC(C)=CC1(C)[N+](=O)[O-].
What is the InChIKey of 6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene?
The InChIKey is ITIBXBBVGURALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-5-10-9(3)6-8(2)7-11(10,4)12(13)14/h5-7,10H,1H2,2-4H3.
What are the key properties of 6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene?
6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene has a molecular weight of 193.25 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-1,3,5-trimethyl-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 175016896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).