4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate

C12H12N4O4 — CID 53277533

IUPAC4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C1c1c([O-])on[n+]1C
InChIInChI=1S/C12H12N4O4/c1-5(17)8-6(2)19-11(14)7(4-13)9(8)10-12(18)20-15-16(10)3/h9H,14H2,1-3H3
InChIKeyKFSMBXZSKMYILI-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.76
Rot. Bonds2

About 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate

4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53277533) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate
PubChem CID53277533
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C1c1c([O-])on[n+]1C
InChIInChI=1S/C12H12N4O4/c1-5(17)8-6(2)19-11(14)7(4-13)9(8)10-12(18)20-15-16(10)3/h9H,14H2,1-3H3
InChIKeyKFSMBXZSKMYILI-UHFFFAOYSA-N
XLogP-0.76
TPSA129.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate
CID 53277541
(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
CID 40534664
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
6-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)pyridine-2-carbonitrile
CID 135297049
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610749
3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
CID 122691161
(4R)-5-acetyl-2-amino-4-(2-chloro-4-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610780
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate
CID 139237704
(4S)-5-acetyl-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 1069087
(4S)-5-acetyl-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 1140197

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate (CID 53277533) is 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate is CC(=O)C1=C(C)OC(N)=C(C#N)C1c1c([O-])on[n+]1C.
What is the InChIKey of 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is KFSMBXZSKMYILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-5(17)8-6(2)19-11(14)7(4-13)9(8)10-12(18)20-15-16(10)3/h9H,14H2,1-3H3.
What are the key properties of 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate?
4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 276.25 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53277533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).