4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C16H14N2O5 — CID 22911565

IUPAC4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(N=C=O)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H14N2O5/c1-8-12(15(20)21)14(13(16(22)23)9(2)18-8)10-4-3-5-11(6-10)17-7-19/h3-6,14,18H,1-2H3,(H,20,21)(H,22,23)
InChIKeyORHRDRZVJCHCSK-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.06
Rot. Bonds4

About 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 22911565) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID22911565
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(N=C=O)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H14N2O5/c1-8-12(15(20)21)14(13(16(22)23)9(2)18-8)10-4-3-5-11(6-10)17-7-19/h3-6,14,18H,1-2H3,(H,20,21)(H,22,23)
InChIKeyORHRDRZVJCHCSK-UHFFFAOYSA-N
XLogP2.06
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 22911565) is 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(N=C=O)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is ORHRDRZVJCHCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-8-12(15(20)21)14(13(16(22)23)9(2)18-8)10-4-3-5-11(6-10)17-7-19/h3-6,14,18H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 314.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 22911565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).