4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide

C20H26I5N4O- — CID 167581130

IUPAC4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide
SMILESCc1ccnc(C(C)C)c1C#N.Cc1ccnc(C(C)C)c1C(N)=O.II.I[I-]I
InChIInChI=1S/C10H14N2O.C10H12N2.I3.I2/c1-6(2)9-8(10(11)13)7(3)4-5-12-9;1-7(2)10-9(6-11)8(3)4-5-12-10;1-3-2;1-2/h4-6H,1-3H3,(H2,11,13);4-5,7H,1-3H3;;/q;;-1;
InChIKeyIZEQKKBGDIOBHY-UHFFFAOYSA-N
MW972.97 g/mol
LogP4.54
Rot. Bonds3

About 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide

4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide (PubChem CID 167581130) has the molecular formula C20H26I5N4O- and a molecular weight of 972.97 g/mol. Its IUPAC name is 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide.

Molecular Properties

Compound Name4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide
PubChem CID167581130
Molecular FormulaC20H26I5N4O-
Molecular Weight972.97 g/mol
Exact Mass972.73
IUPAC Name4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide
SMILESCc1ccnc(C(C)C)c1C#N.Cc1ccnc(C(C)C)c1C(N)=O.II.I[I-]I
InChIInChI=1S/C10H14N2O.C10H12N2.I3.I2/c1-6(2)9-8(10(11)13)7(3)4-5-12-9;1-7(2)10-9(6-11)8(3)4-5-12-10;1-3-2;1-2/h4-6H,1-3H3,(H2,11,13);4-5,7H,1-3H3;;/q;;-1;
InChIKeyIZEQKKBGDIOBHY-UHFFFAOYSA-N
XLogP4.54
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500972.97
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide with MolForge

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Related Compounds

2-amino-4-methylpyridine-3-carbonitrile;2-amino-4-methylpyridine-3-carboxylic acid
CID 161035113
(2S)-2-[(3-cyano-4-methyl-2-pyridinyl)amino]propanoic acid
CID 122049397
(3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide
CID 128980867
4-methyl-2-phosphanylpyridine-3-carbonitrile
CID 169182998
ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate
CID 59589379
2-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile
CID 77184145
4-propan-2-ylpyridine-2,3-dicarboxamide
CID 67794907
ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
CID 133097606
2-(2-cyano-4-pyridinyl)propanamide
CID 166846712
2-butyl-4-methylpyridine-3-carboxamide
CID 68808466
2-methyl-4-propan-2-ylpyridine-3-carbonitrile
CID 4210277
ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-4-methylpyridine-3-carboxylate
CID 68703449

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide?
The IUPAC name of 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide (CID 167581130) is 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide.
What is the SMILES notation for 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide?
The canonical SMILES for 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide is Cc1ccnc(C(C)C)c1C#N.Cc1ccnc(C(C)C)c1C(N)=O.II.I[I-]I.
What is the InChIKey of 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide?
The InChIKey is IZEQKKBGDIOBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O.C10H12N2.I3.I2/c1-6(2)9-8(10(11)13)7(3)4-5-12-9;1-7(2)10-9(6-11)8(3)4-5-12-10;1-3-2;1-2/h4-6H,1-3H3,(H2,11,13);4-5,7H,1-3H3;;/q;;-1;.
What are the key properties of 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide?
4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide has a molecular weight of 972.97 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-ylpyridine-3-carbonitrile;4-methyl-2-propan-2-ylpyridine-3-carboxamide;molecular iodine;triiodide is sourced from PubChem (CID 167581130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).