6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one

C21H20N4O4 — CID 170935966

IUPAC6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2cc(-c3nc(-c4ccc(N=O)c(N)c4)no3)ccc2O1
InChIInChI=1S/C21H20N4O4/c1-3-21(4-2)11-17(26)14-9-13(6-8-18(14)28-21)20-23-19(25-29-20)12-5-7-16(24-27)15(22)10-12/h5-10H,3-4,11,22H2,1-2H3
InChIKeyOBYLRASQKKQNEN-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.91
Rot. Bonds5

About 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one

6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one (PubChem CID 170935966) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one
PubChem CID170935966
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2cc(-c3nc(-c4ccc(N=O)c(N)c4)no3)ccc2O1
InChIInChI=1S/C21H20N4O4/c1-3-21(4-2)11-17(26)14-9-13(6-8-18(14)28-21)20-23-19(25-29-20)12-5-7-16(24-27)15(22)10-12/h5-10H,3-4,11,22H2,1-2H3
InChIKeyOBYLRASQKKQNEN-UHFFFAOYSA-N
XLogP4.91
TPSA120.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-diethyl-6-isocyano-3H-chromen-4-one
CID 159214413
3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one
CID 159154435
2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one
CID 170027727
6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one
CID 168858191
4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid
CID 170027347
2-ethyl-6-methoxy-2-(methoxymethyl)-3H-chromen-4-one
CID 114673860
4-[5-(2,2-diethyl-4-oxo-1,3-dihydroquinolin-6-yl)-1,2,4-oxadiazol-3-yl]-N-methylpyridine-2-carboxamide
CID 156522272
2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
CID 162265916
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
2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813758

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one?
The IUPAC name of 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one (CID 170935966) is 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one.
What is the SMILES notation for 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one?
The canonical SMILES for 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one is CCC1(CC)CC(=O)c2cc(-c3nc(-c4ccc(N=O)c(N)c4)no3)ccc2O1.
What is the InChIKey of 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one?
The InChIKey is OBYLRASQKKQNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-21(4-2)11-17(26)14-9-13(6-8-18(14)28-21)20-23-19(25-29-20)12-5-7-16(24-27)15(22)10-12/h5-10H,3-4,11,22H2,1-2H3.
What are the key properties of 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one?
6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one has a molecular weight of 392.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one is sourced from PubChem (CID 170935966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).