dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate

C11H10N2O4 — CID 155921153

IUPACdimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cnc(CC#N)c(C(=O)OC)c1
InChIInChI=1S/C11H10N2O4/c1-16-10(14)7-5-8(11(15)17-2)9(3-4-12)13-6-7/h5-6H,3H2,1-2H3
InChIKeyRADQDBPQUYKYDU-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.72
Rot. Bonds3

About dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate

dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate (PubChem CID 155921153) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate
PubChem CID155921153
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Namedimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cnc(CC#N)c(C(=O)OC)c1
InChIInChI=1S/C11H10N2O4/c1-16-10(14)7-5-8(11(15)17-2)9(3-4-12)13-6-7/h5-6H,3H2,1-2H3
InChIKeyRADQDBPQUYKYDU-UHFFFAOYSA-N
XLogP0.72
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134664019
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
methyl 5-cyano-6-iodopyridine-3-carboxylate
CID 164905377
ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate
CID 164905739
2-amino-5-methoxycarbonylpyridine-3-carboxylic acid
CID 130066862
methyl 2-(cyanomethyl)-6-methylpyridine-4-carboxylate
CID 55267491
methyl 6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800288
methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800321
methyl 2-(cyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate
CID 156810757
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
methyl 5-(cyanomethyl)-3-methylpyridine-2-carboxylate
CID 130050397

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate (CID 155921153) is dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate is COC(=O)c1cnc(CC#N)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate?
The InChIKey is RADQDBPQUYKYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-16-10(14)7-5-8(11(15)17-2)9(3-4-12)13-6-7/h5-6H,3H2,1-2H3.
What are the key properties of dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate?
dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate has a molecular weight of 234.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 155921153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).