(E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one

C15H9N3O5 — CID 44614309

IUPAC(E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9N3O5/c19-15(11-3-5-12(6-4-11)17(20)21)8-2-10-1-7-13-14(9-10)18(22)23-16-13/h1-9H/b8-2+
InChIKeyAWAIBDFULKUFHE-KRXBUXKQSA-N
MW311.25 g/mol
LogP2.27
Rot. Bonds4

About (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one

(E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one (PubChem CID 44614309) has the molecular formula C15H9N3O5 and a molecular weight of 311.25 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
PubChem CID44614309
Molecular FormulaC15H9N3O5
Molecular Weight311.25 g/mol
Exact Mass311.05
IUPAC Name(E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9N3O5/c19-15(11-3-5-12(6-4-11)17(20)21)8-2-10-1-7-13-14(9-10)18(22)23-16-13/h1-9H/b8-2+
InChIKeyAWAIBDFULKUFHE-KRXBUXKQSA-N
XLogP2.27
TPSA113.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one 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 (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one (CID 44614309) is (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
The InChIKey is AWAIBDFULKUFHE-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H9N3O5/c19-15(11-3-5-12(6-4-11)17(20)21)8-2-10-1-7-13-14(9-10)18(22)23-16-13/h1-9H/b8-2+.
What are the key properties of (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
(E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one has a molecular weight of 311.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one is sourced from PubChem (CID 44614309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).