ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid

C15H16N2O4 — CID 161330561

IUPACethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cccnc1C.O=C(O)c1cccnc1
InChIInChI=1S/C9H11NO2.C6H5NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2;8-6(9)5-2-1-3-7-4-5/h4-6H,3H2,1-2H3;1-4H,(H,8,9)
InChIKeyVLIYDEZOSNSFBT-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid

ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid (PubChem CID 161330561) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid
PubChem CID161330561
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cccnc1C.O=C(O)c1cccnc1
InChIInChI=1S/C9H11NO2.C6H5NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2;8-6(9)5-2-1-3-7-4-5/h4-6H,3H2,1-2H3;1-4H,(H,8,9)
InChIKeyVLIYDEZOSNSFBT-UHFFFAOYSA-N
XLogP2.35
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
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iodoethane;pyridine-3-carboxylic acid
CID 158495952
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577
benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate
CID 157354656
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
ethyl 2-methyl-6-pyridin-3-ylpyridine-3-carboxylate
CID 112561966
2-aminoacetic acid;bis(pyridine-3-carboxylic acid)
CID 146402763
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid?
The IUPAC name of ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid (CID 161330561) is ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid is CCOC(=O)c1cccnc1C.O=C(O)c1cccnc1.
What is the InChIKey of ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid?
The InChIKey is VLIYDEZOSNSFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H5NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2;8-6(9)5-2-1-3-7-4-5/h4-6H,3H2,1-2H3;1-4H,(H,8,9).
What are the key properties of ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid?
ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid is sourced from PubChem (CID 161330561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).