(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one

C15H10N2O2 — CID 44614580

IUPAC(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nonc2c1)c1ccccc1
InChIInChI=1S/C15H10N2O2/c18-15(12-4-2-1-3-5-12)9-7-11-6-8-13-14(10-11)17-19-16-13/h1-10H/b9-7+
InChIKeyJFYXPMOSASMFOH-VQHVLOKHSA-N
MW250.26 g/mol
LogP3.12
Rot. Bonds3

About (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one

(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one (PubChem CID 44614580) has the molecular formula C15H10N2O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one
PubChem CID44614580
Molecular FormulaC15H10N2O2
Molecular Weight250.26 g/mol
Exact Mass250.07
IUPAC Name(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nonc2c1)c1ccccc1
InChIInChI=1S/C15H10N2O2/c18-15(12-4-2-1-3-5-12)9-7-11-6-8-13-14(10-11)17-19-16-13/h1-10H/b9-7+
InChIKeyJFYXPMOSASMFOH-VQHVLOKHSA-N
XLogP3.12
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-1-phenyl-3-quinolin-6-ylprop-2-en-1-one
CID 13382828
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
5-[(E)-2-(benzenesulfinyl)ethenyl]-2,1,3-benzoxadiazole
CID 44614578
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-(3-bromo-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 24827798
(E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one
CID 170661280
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 57146886
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one (CID 44614580) is (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc2nonc2c1)c1ccccc1.
What is the InChIKey of (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one?
The InChIKey is JFYXPMOSASMFOH-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H10N2O2/c18-15(12-4-2-1-3-5-12)9-7-11-6-8-13-14(10-11)17-19-16-13/h1-10H/b9-7+.
What are the key properties of (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one?
(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one has a molecular weight of 250.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 44614580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).