(3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine

C19H13NO4 — CID 10639320

IUPAC(3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine
SMILESO=[N+]([O-])c1ccccc1/C=C1/COc2cc3ccccc3cc2O1
InChIInChI=1S/C19H13NO4/c21-20(22)17-8-4-3-7-15(17)9-16-12-23-18-10-13-5-1-2-6-14(13)11-19(18)24-16/h1-11H,12H2/b16-9-
InChIKeyZUIMTKWOQMYUSX-SXGWCWSVSA-N
MW319.32 g/mol
LogP4.56
Rot. Bonds2

About (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine

(3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine (PubChem CID 10639320) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine.

Molecular Properties

Compound Name(3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine
PubChem CID10639320
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name(3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine
SMILESO=[N+]([O-])c1ccccc1/C=C1/COc2cc3ccccc3cc2O1
InChIInChI=1S/C19H13NO4/c21-20(22)17-8-4-3-7-15(17)9-16-12-23-18-10-13-5-1-2-6-14(13)11-19(18)24-16/h1-11H,12H2/b16-9-
InChIKeyZUIMTKWOQMYUSX-SXGWCWSVSA-N
XLogP4.56
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.56
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'}

Analyze (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine?
The IUPAC name of (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine (CID 10639320) is (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine.
What is the SMILES notation for (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine?
The canonical SMILES for (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine is O=[N+]([O-])c1ccccc1/C=C1/COc2cc3ccccc3cc2O1.
What is the InChIKey of (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine?
The InChIKey is ZUIMTKWOQMYUSX-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H13NO4/c21-20(22)17-8-4-3-7-15(17)9-16-12-23-18-10-13-5-1-2-6-14(13)11-19(18)24-16/h1-11H,12H2/b16-9-.
What are the key properties of (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine?
(3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine has a molecular weight of 319.32 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-nitrophenyl)methylidene]benzo[g][1,4]benzodioxine is sourced from PubChem (CID 10639320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).