molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid

C16H20I2N2O4 — CID 158478897

IUPACmolecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C)[C@H](c2ccccc2)C(C(=O)O)=C(C)N1.C[N+](=O)[O-].II
InChIInChI=1S/C15H17NO2.CH3NO2.I2/c1-9-10(2)16-11(3)14(15(17)18)13(9)12-7-5-4-6-8-12;1-2(3)4;1-2/h4-8,13,16H,1-3H3,(H,17,18);1H3;/t13-;;/m1../s1
InChIKeyHHGVHKDSVINUJI-FFXKMJQXSA-N
MW558.15 g/mol
LogP4.69
Rot. Bonds2

About molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid

molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 158478897) has the molecular formula C16H20I2N2O4 and a molecular weight of 558.15 g/mol. Its IUPAC name is molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Namemolecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID158478897
Molecular FormulaC16H20I2N2O4
Molecular Weight558.15 g/mol
Exact Mass557.95
IUPAC Namemolecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C)[C@H](c2ccccc2)C(C(=O)O)=C(C)N1.C[N+](=O)[O-].II
InChIInChI=1S/C15H17NO2.CH3NO2.I2/c1-9-10(2)16-11(3)14(15(17)18)13(9)12-7-5-4-6-8-12;1-2(3)4;1-2/h4-8,13,16H,1-3H3,(H,17,18);1H3;/t13-;;/m1../s1
InChIKeyHHGVHKDSVINUJI-FFXKMJQXSA-N
XLogP4.69
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.15
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70339062
2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 134099817
4-(3-chlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 18318293
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 23366792
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70042847
4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 44543790
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 23038910

Frequently Asked Questions

What is the IUPAC name of molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid (CID 158478897) is molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C)[C@H](c2ccccc2)C(C(=O)O)=C(C)N1.C[N+](=O)[O-].II.
What is the InChIKey of molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is HHGVHKDSVINUJI-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H17NO2.CH3NO2.I2/c1-9-10(2)16-11(3)14(15(17)18)13(9)12-7-5-4-6-8-12;1-2(3)4;1-2/h4-8,13,16H,1-3H3,(H,17,18);1H3;/t13-;;/m1../s1.
What are the key properties of molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid?
molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 558.15 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 158478897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).