3-methoxycarbonylpyridine-4-carboxylic acid

C8H7NO4 — CID 820552

IUPAC3-methoxycarbonylpyridine-4-carboxylic acid
SMILESCOC(=O)c1cnccc1C(=O)O
InChIInChI=1S/C8H7NO4/c1-13-8(12)6-4-9-3-2-5(6)7(10)11/h2-4H,1H3,(H,10,11)
InChIKeyGTCDOGAERTYZBT-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.57
Rot. Bonds2

About 3-methoxycarbonylpyridine-4-carboxylic acid

3-methoxycarbonylpyridine-4-carboxylic acid (PubChem CID 820552) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 3-methoxycarbonylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonylpyridine-4-carboxylic acid
PubChem CID820552
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name3-methoxycarbonylpyridine-4-carboxylic acid
SMILESCOC(=O)c1cnccc1C(=O)O
InChIInChI=1S/C8H7NO4/c1-13-8(12)6-4-9-3-2-5(6)7(10)11/h2-4H,1H3,(H,10,11)
InChIKeyGTCDOGAERTYZBT-UHFFFAOYSA-N
XLogP0.57
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Nicotinic Acid
CID 938
Trigonelline
CID 5570
Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
Benzyl Nicotinate
CID 7191
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Oxiniacic Acid
CID 16976
CID 117629482
CID 117629482
Nicametate
CID 71650
Nicotinate
CID 937
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonylpyridine-4-carboxylic acid?
The IUPAC name of 3-methoxycarbonylpyridine-4-carboxylic acid (CID 820552) is 3-methoxycarbonylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonylpyridine-4-carboxylic acid?
The canonical SMILES for 3-methoxycarbonylpyridine-4-carboxylic acid is COC(=O)c1cnccc1C(=O)O.
What is the InChIKey of 3-methoxycarbonylpyridine-4-carboxylic acid?
The InChIKey is GTCDOGAERTYZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-13-8(12)6-4-9-3-2-5(6)7(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 3-methoxycarbonylpyridine-4-carboxylic acid?
3-methoxycarbonylpyridine-4-carboxylic acid has a molecular weight of 181.15 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylpyridine-4-carboxylic acid is sourced from PubChem (CID 820552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).