4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid

C15H16INO2 — CID 70339062

IUPAC4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C)C(c2ccccc2I)C(C(=O)O)=C(C)N1
InChIInChI=1S/C15H16INO2/c1-8-9(2)17-10(3)14(15(18)19)13(8)11-6-4-5-7-12(11)16/h4-7,13,17H,1-3H3,(H,18,19)
InChIKeyMKBKTSVXCAYHOD-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.63
Rot. Bonds2

About 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid

4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70339062) has the molecular formula C15H16INO2 and a molecular weight of 369.20 g/mol. Its IUPAC name is 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70339062
Molecular FormulaC15H16INO2
Molecular Weight369.20 g/mol
Exact Mass369.02
IUPAC Name4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C)C(c2ccccc2I)C(C(=O)O)=C(C)N1
InChIInChI=1S/C15H16INO2/c1-8-9(2)17-10(3)14(15(18)19)13(8)11-6-4-5-7-12(11)16/h4-7,13,17H,1-3H3,(H,18,19)
InChIKeyMKBKTSVXCAYHOD-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14994254
4-(3-iodophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949307
Dimethyl 4-(4-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1335039
Dimethyl 13157431
CID 24024071
3,5-Bis(prop-2-en-1-yl) 4-(4-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3450013
2-[[(E)-5-phenylpent-2-enoyl]amino]cyclohexene-1-carboxylic acid
CID 137645601
Diethyl 1,4-dihydro-4-(2-iodophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 13605066
Diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
Diethyl 4-(4-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34255552
1,4-Dihydro-2,6-dimethyl-4-(2-trifluoromethyl-phenyl)-3,5-pyridinecarboxylic acid
CID 14955136
1,4-Dihydro-2,6-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-3,5-pyridinedicarboxylic acid
CID 88122578
6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylic acid
CID 267175

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 70339062) is 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C)C(c2ccccc2I)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is MKBKTSVXCAYHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO2/c1-8-9(2)17-10(3)14(15(18)19)13(8)11-6-4-5-7-12(11)16/h4-7,13,17H,1-3H3,(H,18,19).
What are the key properties of 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid?
4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 369.20 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70339062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).