1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene

C12H15NO4 — CID 5376876

IUPAC1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESCCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H15NO4/c1-4-17-11-6-5-10(8-12(11)16-3)7-9(2)13(14)15/h5-8H,4H2,1-3H3/b9-7+
InChIKeyGGJAAVDMUPIJAR-VQHVLOKHSA-N
MW237.25 g/mol
LogP2.73
Rot. Bonds5

About 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene

1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 5376876) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID5376876
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESCCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H15NO4/c1-4-17-11-6-5-10(8-12(11)16-3)7-9(2)13(14)15/h5-8H,4H2,1-3H3/b9-7+
InChIKeyGGJAAVDMUPIJAR-VQHVLOKHSA-N
XLogP2.73
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene (CID 5376876) is 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene is CCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is GGJAAVDMUPIJAR-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-17-11-6-5-10(8-12(11)16-3)7-9(2)13(14)15/h5-8H,4H2,1-3H3/b9-7+.
What are the key properties of 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 237.25 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 5376876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).