(E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one

C12H10N2O4 — CID 127030822

IUPAC(E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccccc2O)no[n+]1[O-]
InChIInChI=1S/C12H10N2O4/c1-8-10(13-18-14(8)17)6-7-12(16)9-4-2-3-5-11(9)15/h2-7,15H,1H3/b7-6+
InChIKeyWFYHRIXDYVKJGD-VOTSOKGWSA-N
MW246.22 g/mol
LogP1.22
Rot. Bonds3

About (E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one

(E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one (PubChem CID 127030822) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is (E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one
PubChem CID127030822
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name(E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccccc2O)no[n+]1[O-]
InChIInChI=1S/C12H10N2O4/c1-8-10(13-18-14(8)17)6-7-12(16)9-4-2-3-5-11(9)15/h2-7,15H,1H3/b7-6+
InChIKeyWFYHRIXDYVKJGD-VOTSOKGWSA-N
XLogP1.22
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.22
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-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one
CID 127030508

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one (CID 127030822) is (E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one is Cc1c(/C=C/C(=O)c2ccccc2O)no[n+]1[O-].
What is the InChIKey of (E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one?
The InChIKey is WFYHRIXDYVKJGD-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-8-10(13-18-14(8)17)6-7-12(16)9-4-2-3-5-11(9)15/h2-7,15H,1H3/b7-6+.
What are the key properties of (E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one?
(E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one has a molecular weight of 246.22 g/mol, XLogP of 1.22, 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-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one is sourced from PubChem (CID 127030822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).