methyl 1,3-dimethyl-2H-pyridine-2-carboxylate

C9H13NO2 — CID 91568212

IUPACmethyl 1,3-dimethyl-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1C(C)=CC=CN1C
InChIInChI=1S/C9H13NO2/c1-7-5-4-6-10(2)8(7)9(11)12-3/h4-6,8H,1-3H3
InChIKeyLHROOFBGFKDCCL-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.93
Rot. Bonds1

About methyl 1,3-dimethyl-2H-pyridine-2-carboxylate

methyl 1,3-dimethyl-2H-pyridine-2-carboxylate (PubChem CID 91568212) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 1,3-dimethyl-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-2H-pyridine-2-carboxylate
PubChem CID91568212
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 1,3-dimethyl-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1C(C)=CC=CN1C
InChIInChI=1S/C9H13NO2/c1-7-5-4-6-10(2)8(7)9(11)12-3/h4-6,8H,1-3H3
InChIKeyLHROOFBGFKDCCL-UHFFFAOYSA-N
XLogP0.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1,3-dimethyl-2H-pyridine-2-carboxylate 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 methyl 1,3-dimethyl-2H-pyridine-2-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-2H-pyridine-2-carboxylate (CID 91568212) is methyl 1,3-dimethyl-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-2H-pyridine-2-carboxylate is COC(=O)C1C(C)=CC=CN1C.
What is the InChIKey of methyl 1,3-dimethyl-2H-pyridine-2-carboxylate?
The InChIKey is LHROOFBGFKDCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7-5-4-6-10(2)8(7)9(11)12-3/h4-6,8H,1-3H3.
What are the key properties of methyl 1,3-dimethyl-2H-pyridine-2-carboxylate?
methyl 1,3-dimethyl-2H-pyridine-2-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-2H-pyridine-2-carboxylate is sourced from PubChem (CID 91568212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).