(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid

C14H13IN2O4 — CID 134099817

IUPAC(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)[C@@H](c2ccccc2I)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C14H13IN2O4/c1-7-11(14(18)19)12(9-5-3-4-6-10(9)15)13(17(20)21)8(2)16-7/h3-6,12,16H,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyXLKHVJWYAJTDGN-GFCCVEGCSA-N
MW400.17 g/mol
LogP2.84
Rot. Bonds3

About (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid

(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 134099817) has the molecular formula C14H13IN2O4 and a molecular weight of 400.17 g/mol. Its IUPAC name is (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
PubChem CID134099817
Molecular FormulaC14H13IN2O4
Molecular Weight400.17 g/mol
Exact Mass399.99
IUPAC Name(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)[C@@H](c2ccccc2I)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C14H13IN2O4/c1-7-11(14(18)19)12(9-5-3-4-6-10(9)15)13(17(20)21)8(2)16-7/h3-6,12,16H,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyXLKHVJWYAJTDGN-GFCCVEGCSA-N
XLogP2.84
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 52.84
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
4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 19796507
4-(3-chlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 18318293
2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 23366792
molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 158478897
2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 19865443
2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 23038910
4-(2-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 44543791
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190
propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate
CID 15170353
4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67868116
ethyl 4-(2-benzoyloxy-3-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 21291459

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid (CID 134099817) is (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)[C@@H](c2ccccc2I)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is XLKHVJWYAJTDGN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13IN2O4/c1-7-11(14(18)19)12(9-5-3-4-6-10(9)15)13(17(20)21)8(2)16-7/h3-6,12,16H,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 400.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 134099817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).