methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate

C12H9FN2O2 — CID 169408037

IUPACmethyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc(F)nc2)c1
InChIInChI=1S/C12H9FN2O2/c1-17-12(16)10-4-9(5-14-6-10)8-2-3-11(13)15-7-8/h2-7H,1H3
InChIKeyOXSFUNDIZKPEIH-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.07
Rot. Bonds2

About methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate

methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate (PubChem CID 169408037) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate
PubChem CID169408037
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Namemethyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc(F)nc2)c1
InChIInChI=1S/C12H9FN2O2/c1-17-12(16)10-4-9(5-14-6-10)8-2-3-11(13)15-7-8/h2-7H,1H3
InChIKeyOXSFUNDIZKPEIH-UHFFFAOYSA-N
XLogP2.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
CID 22743456
methyl 5-(3,4-difluorophenyl)pyridine-3-carboxylate
CID 71304429
methyl 5-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 71304424
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
5-(3-fluoro-4-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53224143
methyl 5-(2-hydroxyphenyl)pyridine-3-carboxylate
CID 117222190
methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate
CID 87562558
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
1-[4-(6-fluoro-3-pyridinyl)phenyl]ethanone
CID 58362655
methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate
CID 171698039
methyl 3-amino-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxylate
CID 171524881
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate (CID 169408037) is methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate is COC(=O)c1cncc(-c2ccc(F)nc2)c1.
What is the InChIKey of methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate?
The InChIKey is OXSFUNDIZKPEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-17-12(16)10-4-9(5-14-6-10)8-2-3-11(13)15-7-8/h2-7H,1H3.
What are the key properties of methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate?
methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate has a molecular weight of 232.21 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 169408037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).