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

C16H18N2O4 — CID 122512405

IUPACethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid
SMILESCCOC(=O)c1ncccc1C.Cc1cccnc1C(=O)O
InChIInChI=1S/C9H11NO2.C7H7NO2/c1-3-12-9(11)8-7(2)5-4-6-10-8;1-5-3-2-4-8-6(5)7(9)10/h4-6H,3H2,1-2H3;2-4H,1H3,(H,9,10)
InChIKeyQCZDEMLBFHVVEY-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.65
Rot. Bonds3

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

ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid (PubChem CID 122512405) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid
PubChem CID122512405
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid
SMILESCCOC(=O)c1ncccc1C.Cc1cccnc1C(=O)O
InChIInChI=1S/C9H11NO2.C7H7NO2/c1-3-12-9(11)8-7(2)5-4-6-10-8;1-5-3-2-4-8-6(5)7(9)10/h4-6H,3H2,1-2H3;2-4H,1H3,(H,9,10)
InChIKeyQCZDEMLBFHVVEY-UHFFFAOYSA-N
XLogP2.65
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid?
The IUPAC name of ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid (CID 122512405) is ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid?
The canonical SMILES for ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid is CCOC(=O)c1ncccc1C.Cc1cccnc1C(=O)O.
What is the InChIKey of ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid?
The InChIKey is QCZDEMLBFHVVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C7H7NO2/c1-3-12-9(11)8-7(2)5-4-6-10-8;1-5-3-2-4-8-6(5)7(9)10/h4-6H,3H2,1-2H3;2-4H,1H3,(H,9,10).
What are the key properties of ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid?
ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 122512405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).