dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate

C27H29N3O10 — CID 157114937

IUPACdimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C=O)nc1.CCOC(=O)c1ccc(CO)nc1.COC(=O)c1ccc(C(=O)OC)nc1
InChIInChI=1S/C9H9NO4.C9H11NO3.C9H9NO3/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2;2*1-2-13-9(12)7-3-4-8(6-11)10-5-7/h3-5H,1-2H3;3-5,11H,2,6H2,1H3;3-6H,2H2,1H3
InChIKeyAHHAWNFADGXZDA-UHFFFAOYSA-N
MW555.54 g/mol
LogP2.48
Rot. Bonds8

About dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate

dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate (PubChem CID 157114937) has the molecular formula C27H29N3O10 and a molecular weight of 555.54 g/mol. Its IUPAC name is dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namedimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate
PubChem CID157114937
Molecular FormulaC27H29N3O10
Molecular Weight555.54 g/mol
Exact Mass555.19
IUPAC Namedimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C=O)nc1.CCOC(=O)c1ccc(CO)nc1.COC(=O)c1ccc(C(=O)OC)nc1
InChIInChI=1S/C9H9NO4.C9H11NO3.C9H9NO3/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2;2*1-2-13-9(12)7-3-4-8(6-11)10-5-7/h3-5H,1-2H3;3-5,11H,2,6H2,1H3;3-6H,2H2,1H3
InChIKeyAHHAWNFADGXZDA-UHFFFAOYSA-N
XLogP2.48
TPSA181.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate 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

Dipropyl isocinchomeronate
CID 8693
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
Diethyl 2,5-pyridinedicarboxylate
CID 254728
2-Methyl 2,3-pyridinedicarboxylate
CID 98626
6-Hydroxymethyl-nicotinic acid methyl ester
CID 789414
Methyl 6-formylpyridine-3-carboxylate
CID 586269
6-(Methoxycarbonyl)pyridine-3-carboxylic acid
CID 579631
5-(Ethoxycarbonyl)pyridine-2-carboxylic acid
CID 592087
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051

Frequently Asked Questions

What is the IUPAC name of dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate?
The IUPAC name of dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate (CID 157114937) is dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate.
What is the SMILES notation for dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate?
The canonical SMILES for dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(C=O)nc1.CCOC(=O)c1ccc(CO)nc1.COC(=O)c1ccc(C(=O)OC)nc1.
What is the InChIKey of dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate?
The InChIKey is AHHAWNFADGXZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.C9H11NO3.C9H9NO3/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2;2*1-2-13-9(12)7-3-4-8(6-11)10-5-7/h3-5H,1-2H3;3-5,11H,2,6H2,1H3;3-6H,2H2,1H3.
What are the key properties of dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate?
dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate has a molecular weight of 555.54 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate is sourced from PubChem (CID 157114937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).