1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene

C11H15NO4 — CID 70072788

IUPAC1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene
SMILESC=CC1=CC=C(OCC)C(OC)([N+](=O)[O-])C1
InChIInChI=1S/C11H15NO4/c1-4-9-6-7-10(16-5-2)11(8-9,15-3)12(13)14/h4,6-7H,1,5,8H2,2-3H3
InChIKeyPUQROVJZDURHGJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.04
Rot. Bonds5

About 1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene

1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene (PubChem CID 70072788) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene
PubChem CID70072788
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene
SMILESC=CC1=CC=C(OCC)C(OC)([N+](=O)[O-])C1
InChIInChI=1S/C11H15NO4/c1-4-9-6-7-10(16-5-2)11(8-9,15-3)12(13)14/h4,6-7H,1,5,8H2,2-3H3
InChIKeyPUQROVJZDURHGJ-UHFFFAOYSA-N
XLogP2.04
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene (CID 70072788) is 1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene is C=CC1=CC=C(OCC)C(OC)([N+](=O)[O-])C1.
What is the InChIKey of 1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene?
The InChIKey is PUQROVJZDURHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-9-6-7-10(16-5-2)11(8-9,15-3)12(13)14/h4,6-7H,1,5,8H2,2-3H3.
What are the key properties of 1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene?
1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene has a molecular weight of 225.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 70072788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).