4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate

C15H16N4O4 — CID 53277541

IUPAC4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H16N4O4/c1-15(2)4-8(20)11-9(5-15)22-13(17)7(6-16)10(11)12-14(21)23-18-19(12)3/h10H,4-5,17H2,1-3H3
InChIKeyMKGGETITYPZYKQ-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.02
Rot. Bonds1

About 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate

4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53277541) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate
PubChem CID53277541
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H16N4O4/c1-15(2)4-8(20)11-9(5-15)22-13(17)7(6-16)10(11)12-14(21)23-18-19(12)3/h10H,4-5,17H2,1-3H3
InChIKeyMKGGETITYPZYKQ-UHFFFAOYSA-N
XLogP0.02
TPSA129.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.02
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

2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2841038
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124876744
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylpyrazol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124878515
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylpyrazol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124878516
4-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)-3-methyloxadiazol-3-ium-5-olate
CID 53277533
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1040628
[5-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]furan-2-yl] thiocyanate
CID 1401227

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 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) is 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is MKGGETITYPZYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-15(2)4-8(20)11-9(5-15)22-13(17)7(6-16)10(11)12-14(21)23-18-19(12)3/h10H,4-5,17H2,1-3H3.
What are the key properties of 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate?
4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 316.32 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53277541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).