4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid

C16H14N2O4 — CID 57238028

IUPAC4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccc(C#N)cc2)C1C(=O)O
InChIInChI=1S/C16H14N2O4/c1-8-12(15(19)20)14(13(16(21)22)9(2)18-8)11-5-3-10(7-17)4-6-11/h3-6,12,14H,1-2H3,(H,19,20)(H,21,22)
InChIKeyWTNUGRRDAOSONH-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.18
Rot. Bonds3

About 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid

4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 57238028) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID57238028
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccc(C#N)cc2)C1C(=O)O
InChIInChI=1S/C16H14N2O4/c1-8-12(15(19)20)14(13(16(21)22)9(2)18-8)11-5-3-10(7-17)4-6-11/h3-6,12,14H,1-2H3,(H,19,20)(H,21,22)
InChIKeyWTNUGRRDAOSONH-UHFFFAOYSA-N
XLogP2.18
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 57238028) is 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2ccc(C#N)cc2)C1C(=O)O.
What is the InChIKey of 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is WTNUGRRDAOSONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-8-12(15(19)20)14(13(16(21)22)9(2)18-8)11-5-3-10(7-17)4-6-11/h3-6,12,14H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 57238028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).