ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate

C18H18Cl2N2O6 — CID 163577147

IUPACethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C=O)cc1Cl.CCOC(=O)c1ncc(CO)cc1Cl
InChIInChI=1S/C9H10ClNO3.C9H8ClNO3/c2*1-2-14-9(13)8-7(10)3-6(5-12)4-11-8/h3-4,12H,2,5H2,1H3;3-5H,2H2,1H3
InChIKeyGELSDLOWPKDGGO-UHFFFAOYSA-N
MW429.26 g/mol
LogP3.13
Rot. Bonds6

About ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate

ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate (PubChem CID 163577147) has the molecular formula C18H18Cl2N2O6 and a molecular weight of 429.26 g/mol. Its IUPAC name is ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate
PubChem CID163577147
Molecular FormulaC18H18Cl2N2O6
Molecular Weight429.26 g/mol
Exact Mass428.05
IUPAC Nameethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C=O)cc1Cl.CCOC(=O)c1ncc(CO)cc1Cl
InChIInChI=1S/C9H10ClNO3.C9H8ClNO3/c2*1-2-14-9(13)8-7(10)3-6(5-12)4-11-8/h3-4,12H,2,5H2,1H3;3-5H,2H2,1H3
InChIKeyGELSDLOWPKDGGO-UHFFFAOYSA-N
XLogP3.13
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate (CID 163577147) is ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate is CCOC(=O)c1ncc(C=O)cc1Cl.CCOC(=O)c1ncc(CO)cc1Cl.
What is the InChIKey of ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate?
The InChIKey is GELSDLOWPKDGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3.C9H8ClNO3/c2*1-2-14-9(13)8-7(10)3-6(5-12)4-11-8/h3-4,12H,2,5H2,1H3;3-5H,2H2,1H3.
What are the key properties of ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate?
ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate has a molecular weight of 429.26 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-formylpyridine-2-carboxylate;ethyl 3-chloro-5-(hydroxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 163577147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).