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

C15H10N2O4 — CID 127029854

IUPAC(E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccccc1O
InChIInChI=1S/C15H10N2O4/c18-14-4-2-1-3-11(14)15(19)8-6-10-5-7-13-12(9-10)16-21-17(13)20/h1-9,18H/b8-6+
InChIKeyOBTRNZQGZHRYGT-SOFGYWHQSA-N
MW282.26 g/mol
LogP2.06
Rot. Bonds3

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

(E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one (PubChem CID 127029854) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is (E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
PubChem CID127029854
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name(E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccccc1O
InChIInChI=1S/C15H10N2O4/c18-14-4-2-1-3-11(14)15(19)8-6-10-5-7-13-12(9-10)16-21-17(13)20/h1-9,18H/b8-6+
InChIKeyOBTRNZQGZHRYGT-SOFGYWHQSA-N
XLogP2.06
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
CID 44614308
4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid
CID 53318028
(E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one
CID 127030508
2-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136099763
2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717908
1-[2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone
CID 118717927
4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]benzoic acid
CID 44423916
4-[(Z)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]benzoic acid
CID 44423917
4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol
CID 135993368
2-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314846
2-[3-(3-Nitrophenyl)isoxazol-5-yl]phenol
CID 138857545
2-Hydroxybenzoic acid, (benzo[1,2,5]oxadiazol-5-ylmethylene)hydrazide
CID 9552299

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one (CID 127029854) is (E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccccc1O.
What is the InChIKey of (E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one?
The InChIKey is OBTRNZQGZHRYGT-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-14-4-2-1-3-11(14)15(19)8-6-10-5-7-13-12(9-10)16-21-17(13)20/h1-9,18H/b8-6+.
What are the key properties of (E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one?
(E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one has a molecular weight of 282.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one is sourced from PubChem (CID 127029854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).