3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid

C8H9NO4 — CID 174542350

IUPAC3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C=CNC1
InChIInChI=1S/C8H9NO4/c1-13-8(12)6-4-9-3-2-5(6)7(10)11/h2-3,9H,4H2,1H3,(H,10,11)
InChIKeyPRJOWXNCAIPRMQ-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.34
Rot. Bonds2

About 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid

3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid (PubChem CID 174542350) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid
PubChem CID174542350
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C=CNC1
InChIInChI=1S/C8H9NO4/c1-13-8(12)6-4-9-3-2-5(6)7(10)11/h2-3,9H,4H2,1H3,(H,10,11)
InChIKeyPRJOWXNCAIPRMQ-UHFFFAOYSA-N
XLogP-0.34
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 ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid (CID 174542350) is 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid is COC(=O)C1=C(C(=O)O)C=CNC1.
What is the InChIKey of 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid?
The InChIKey is PRJOWXNCAIPRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-13-8(12)6-4-9-3-2-5(6)7(10)11/h2-3,9H,4H2,1H3,(H,10,11).
What are the key properties of 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid?
3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid is sourced from PubChem (CID 174542350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).