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

C15H9N3O4 — CID 44614583

IUPAC(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nonc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9N3O4/c19-15(11-3-5-12(6-4-11)18(20)21)8-2-10-1-7-13-14(9-10)17-22-16-13/h1-9H/b8-2+
InChIKeyYWVFULGTHCQCNK-KRXBUXKQSA-N
MW295.25 g/mol
LogP3.03
Rot. Bonds4

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

(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 44614583) has the molecular formula C15H9N3O4 and a molecular weight of 295.25 g/mol. Its IUPAC name is (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID44614583
Molecular FormulaC15H9N3O4
Molecular Weight295.25 g/mol
Exact Mass295.06
IUPAC Name(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nonc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9N3O4/c19-15(11-3-5-12(6-4-11)18(20)21)8-2-10-1-7-13-14(9-10)17-22-16-13/h1-9H/b8-2+
InChIKeyYWVFULGTHCQCNK-KRXBUXKQSA-N
XLogP3.03
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Farampator
CID 4118151
GNF-Pf-3919
CID 619491
2,1,3-Benzoxadiazole-5-carbaldehyde 3-oxide
CID 596263
[1-(2,1,3-Benzoxadiazol-5-ylmethyl)piperidin-3-yl](2,5-difluorophenyl)methanone
CID 16190204
(E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)-1-phenylprop-2-en-1-one
CID 44614306
(E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
CID 44614309
(E)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-1-phenylprop-2-en-1-one
CID 127033259
(E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one
CID 127033558
(E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
CID 127033560
N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314843
4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314845
1-{4-[(5-Nitro-2,1,3-benzoxadiazol-4-yl)amino]phenyl}ethanone
CID 2937988

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 44614583) is (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc2nonc2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is YWVFULGTHCQCNK-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H9N3O4/c19-15(11-3-5-12(6-4-11)18(20)21)8-2-10-1-7-13-14(9-10)17-22-16-13/h1-9H/b8-2+.
What are the key properties of (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 295.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 44614583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).