3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid

C11H12N2O3 — CID 79156849

IUPAC3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid
SMILESCCC(C#N)Oc1ccc(C)nc1C(=O)O
InChIInChI=1S/C11H12N2O3/c1-3-8(6-12)16-9-5-4-7(2)13-10(9)11(14)15/h4-5,8H,3H2,1-2H3,(H,14,15)
InChIKeyLIMSJUPSWFOSJC-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.77
Rot. Bonds4

About 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid

3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid (PubChem CID 79156849) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid
PubChem CID79156849
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid
SMILESCCC(C#N)Oc1ccc(C)nc1C(=O)O
InChIInChI=1S/C11H12N2O3/c1-3-8(6-12)16-9-5-4-7(2)13-10(9)11(14)15/h4-5,8H,3H2,1-2H3,(H,14,15)
InChIKeyLIMSJUPSWFOSJC-UHFFFAOYSA-N
XLogP1.77
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid (CID 79156849) is 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid is CCC(C#N)Oc1ccc(C)nc1C(=O)O.
What is the InChIKey of 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid?
The InChIKey is LIMSJUPSWFOSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-3-8(6-12)16-9-5-4-7(2)13-10(9)11(14)15/h4-5,8H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid?
3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 79156849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).