2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide

C28H32N4O8 — CID 160853770

IUPAC2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide
SMILESCC(N)=NO.CC1(C)CC(=O)c2cc(OC=O)ccc2O1.Cc1noc(-c2ccc3c(c2)C(=O)CC(C)(C)O3)n1
InChIInChI=1S/C14H14N2O3.C12H12O4.C2H6N2O/c1-8-15-13(19-16-8)9-4-5-12-10(6-9)11(17)7-14(2,3)18-12;1-12(2)6-10(14)9-5-8(15-7-13)3-4-11(9)16-12;1-2(3)4-5/h4-6H,7H2,1-3H3;3-5,7H,6H2,1-2H3;5H,1H3,(H2,3,4)
InChIKeySJPHDAREZJVVOX-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.51
Rot. Bonds3

About 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide

2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide (PubChem CID 160853770) has the molecular formula C28H32N4O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide
PubChem CID160853770
Molecular FormulaC28H32N4O8
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Name2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide
SMILESCC(N)=NO.CC1(C)CC(=O)c2cc(OC=O)ccc2O1.Cc1noc(-c2ccc3c(c2)C(=O)CC(C)(C)O3)n1
InChIInChI=1S/C14H14N2O3.C12H12O4.C2H6N2O/c1-8-15-13(19-16-8)9-4-5-12-10(6-9)11(17)7-14(2,3)18-12;1-12(2)6-10(14)9-5-8(15-7-13)3-4-11(9)16-12;1-2(3)4-5/h4-6H,7H2,1-3H3;3-5,7H,6H2,1-2H3;5H,1H3,(H2,3,4)
InChIKeySJPHDAREZJVVOX-UHFFFAOYSA-N
XLogP4.51
TPSA176.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)furan-2-carbaldehyde
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CID 108805242
[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
CID 163005695
6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one
CID 170935966
[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate
CID 155633061
2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one
CID 170027727
tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 144684663
2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
CID 15609641
6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one
CID 4651128
N-(4-ethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793188
4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid
CID 170935976
2,2-dimethyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-chromen-4-one
CID 166365244

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide?
The IUPAC name of 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide (CID 160853770) is 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide.
What is the SMILES notation for 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide?
The canonical SMILES for 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide is CC(N)=NO.CC1(C)CC(=O)c2cc(OC=O)ccc2O1.Cc1noc(-c2ccc3c(c2)C(=O)CC(C)(C)O3)n1.
What is the InChIKey of 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide?
The InChIKey is SJPHDAREZJVVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.C12H12O4.C2H6N2O/c1-8-15-13(19-16-8)9-4-5-12-10(6-9)11(17)7-14(2,3)18-12;1-12(2)6-10(14)9-5-8(15-7-13)3-4-11(9)16-12;1-2(3)4-5/h4-6H,7H2,1-3H3;3-5,7H,6H2,1-2H3;5H,1H3,(H2,3,4).
What are the key properties of 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide?
2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide has a molecular weight of 552.58 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide is sourced from PubChem (CID 160853770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).