methyl 6-formylpyridine-3-carboxylate

C8H7NO3 — CID 586269

IUPACmethyl 6-formylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C=O)nc1
InChIInChI=1S/C8H7NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-5H,1H3
InChIKeyBZOWIADSJYMJJJ-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.68
Rot. Bonds2

About methyl 6-formylpyridine-3-carboxylate

methyl 6-formylpyridine-3-carboxylate (PubChem CID 586269) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is methyl 6-formylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-formylpyridine-3-carboxylate
PubChem CID586269
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Namemethyl 6-formylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C=O)nc1
InChIInChI=1S/C8H7NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-5H,1H3
InChIKeyBZOWIADSJYMJJJ-UHFFFAOYSA-N
XLogP0.68
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-formylpyridine-3-carboxylate?
The IUPAC name of methyl 6-formylpyridine-3-carboxylate (CID 586269) is methyl 6-formylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-formylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-formylpyridine-3-carboxylate is COC(=O)c1ccc(C=O)nc1.
What is the InChIKey of methyl 6-formylpyridine-3-carboxylate?
The InChIKey is BZOWIADSJYMJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-5H,1H3.
What are the key properties of methyl 6-formylpyridine-3-carboxylate?
methyl 6-formylpyridine-3-carboxylate has a molecular weight of 165.15 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-formylpyridine-3-carboxylate is sourced from PubChem (CID 586269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).