5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

C8H9NO4 — CID 23001196

IUPAC5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=CNC=C(C(=O)O)C1
InChIInChI=1S/C8H9NO4/c1-13-8(12)6-2-5(7(10)11)3-9-4-6/h3-4,9H,2H2,1H3,(H,10,11)
InChIKeyOFILYROTVDAUGT-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.01
Rot. Bonds2

About 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 23001196) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID23001196
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=CNC=C(C(=O)O)C1
InChIInChI=1S/C8H9NO4/c1-13-8(12)6-2-5(7(10)11)3-9-4-6/h3-4,9H,2H2,1H3,(H,10,11)
InChIKeyOFILYROTVDAUGT-UHFFFAOYSA-N
XLogP0.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 23001196) is 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=CNC=C(C(=O)O)C1.
What is the InChIKey of 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is OFILYROTVDAUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-13-8(12)6-2-5(7(10)11)3-9-4-6/h3-4,9H,2H2,1H3,(H,10,11).
What are the key properties of 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 23001196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).