5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide

C15H16IN3O2 — CID 90486012

IUPAC5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide
SMILESCC(=O)C1=C(N)OC(C)=C(C#N)C1c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C15H15N3O2.HI/c1-9(19)13-14(11-5-4-6-18(3)8-11)12(7-16)10(2)20-15(13)17;/h4-6,8,14H,1-3H3,(H-,17,19);1H
InChIKeyIMBNNUNBBUTWSU-UHFFFAOYSA-N
MW397.22 g/mol
LogP-1.81
Rot. Bonds2

About 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide

5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide (PubChem CID 90486012) has the molecular formula C15H16IN3O2 and a molecular weight of 397.22 g/mol. Its IUPAC name is 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide.

Molecular Properties

Compound Name5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide
PubChem CID90486012
Molecular FormulaC15H16IN3O2
Molecular Weight397.22 g/mol
Exact Mass397.03
IUPAC Name5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide
SMILESCC(=O)C1=C(N)OC(C)=C(C#N)C1c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C15H15N3O2.HI/c1-9(19)13-14(11-5-4-6-18(3)8-11)12(7-16)10(2)20-15(13)17;/h4-6,8,14H,1-3H3,(H-,17,19);1H
InChIKeyIMBNNUNBBUTWSU-UHFFFAOYSA-N
XLogP-1.81
TPSA79.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide
CID 44656423
(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile
CID 915024
3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
CID 122691161
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 171987305
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
CID 139060015
2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 7827762
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610749

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide?
The IUPAC name of 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide (CID 90486012) is 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide.
What is the SMILES notation for 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide?
The canonical SMILES for 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide is CC(=O)C1=C(N)OC(C)=C(C#N)C1c1ccc[n+](C)c1.[I-].
What is the InChIKey of 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide?
The InChIKey is IMBNNUNBBUTWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2.HI/c1-9(19)13-14(11-5-4-6-18(3)8-11)12(7-16)10(2)20-15(13)17;/h4-6,8,14H,1-3H3,(H-,17,19);1H.
What are the key properties of 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide?
5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide has a molecular weight of 397.22 g/mol, XLogP of -1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide is sourced from PubChem (CID 90486012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).