6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid

C10H13NO4 — CID 86659766

IUPAC6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid
SMILESCCOC(=O)C1=CC=CC(C)(C(=O)O)N1
InChIInChI=1S/C10H13NO4/c1-3-15-8(12)7-5-4-6-10(2,11-7)9(13)14/h4-6,11H,3H2,1-2H3,(H,13,14)
InChIKeyWGSOOKWXMHOXAJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.44
Rot. Bonds3

About 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid

6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid (PubChem CID 86659766) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid
PubChem CID86659766
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid
SMILESCCOC(=O)C1=CC=CC(C)(C(=O)O)N1
InChIInChI=1S/C10H13NO4/c1-3-15-8(12)7-5-4-6-10(2,11-7)9(13)14/h4-6,11H,3H2,1-2H3,(H,13,14)
InChIKeyWGSOOKWXMHOXAJ-UHFFFAOYSA-N
XLogP0.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (5S)-5-amino-1,5-dihydroimidazo[1,2-a]pyridine-2-carboxylate
CID 96930717
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10442660
ethyl 2-ethyl-2-methyl-1H-pyridine-4-carboxylate
CID 66933801
ethyl 2-methyl-1H-pyridine-2-carboxylate
CID 21219562
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 139783356
ethyl (1Z,3Z,5Z,7Z)-2-aminocycloocta-1,3,5,7-tetraene-1-carboxylate
CID 143685503
(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657464
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657463
ethyl 2,3-dihydro-1H-pyrazole-5-carboxylate
CID 141062238
ethyl (3R,4R)-3,4-dimethyl-1,2,3,4-tetrahydropyridine-6-carboxylate
CID 134971013

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid (CID 86659766) is 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid is CCOC(=O)C1=CC=CC(C)(C(=O)O)N1.
What is the InChIKey of 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid?
The InChIKey is WGSOOKWXMHOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-15-8(12)7-5-4-6-10(2,11-7)9(13)14/h4-6,11H,3H2,1-2H3,(H,13,14).
What are the key properties of 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid?
6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 86659766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).