2-(Methoxycarbonyl)pyridine-4-carboxylic acid

C8H7NO4 — CID 18753310

IUPAC2-methoxycarbonylpyridine-4-carboxylic acid
SMILESCOC(=O)C1=NC=CC(=C1)C(=O)O
InChIInChI=1S/C8H7NO4/c1-13-8(12)6-4-5(7(10)11)2-3-9-6/h2-4H,1H3,(H,10,11)
InChIKeyMAFJOMAYYKSZOS-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.60
Rot. Bonds3

About 2-(Methoxycarbonyl)pyridine-4-carboxylic acid

2-(Methoxycarbonyl)pyridine-4-carboxylic acid (PubChem CID 18753310) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-methoxycarbonylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(Methoxycarbonyl)pyridine-4-carboxylic acid
PubChem CID18753310
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name2-methoxycarbonylpyridine-4-carboxylic acid
SMILESCOC(=O)C1=NC=CC(=C1)C(=O)O
InChIInChI=1S/C8H7NO4/c1-13-8(12)6-4-5(7(10)11)2-3-9-6/h2-4H,1H3,(H,10,11)
InChIKeyMAFJOMAYYKSZOS-UHFFFAOYSA-N
XLogP0.60
TPSA76.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity216

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Quinolinic Acid
CID 1066
Picolinic acid
CID 1018
Fusaric Acid
CID 3442
2,4-Pyridinedicarboxylic acid
CID 10365
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
2-Carboxy-3-pyridineacetic acid
CID 3080554
Ethyl 2-pyridinecarboxylate
CID 17307
2-Carbomethoxypyridine
CID 75569
2-Pyridinecarboxylic acid, hydrochloride (1:1)
CID 71559
4-(Dimethylamino)pyridine-2-carboxylic acid
CID 2050134
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058

Frequently Asked Questions

What is the IUPAC name of 2-(Methoxycarbonyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(Methoxycarbonyl)pyridine-4-carboxylic acid (CID 18753310) is 2-methoxycarbonylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(Methoxycarbonyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(Methoxycarbonyl)pyridine-4-carboxylic acid is COC(=O)C1=NC=CC(=C1)C(=O)O.
What is the InChIKey of 2-(Methoxycarbonyl)pyridine-4-carboxylic acid?
The InChIKey is MAFJOMAYYKSZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-13-8(12)6-4-5(7(10)11)2-3-9-6/h2-4H,1H3,(H,10,11).
What are the key properties of 2-(Methoxycarbonyl)pyridine-4-carboxylic acid?
2-(Methoxycarbonyl)pyridine-4-carboxylic acid has a molecular weight of 181.15 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Methoxycarbonyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 18753310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).