methyl 5-fluoro-6-isocyanopyridine-3-carboxylate

C8H5FN2O2 — CID 171417527

IUPACmethyl 5-fluoro-6-isocyanopyridine-3-carboxylate
SMILES[C-]#[N+]c1ncc(C(=O)OC)cc1F
InChIInChI=1S/C8H5FN2O2/c1-10-7-6(9)3-5(4-11-7)8(12)13-2/h3-4H,2H3
InChIKeyITWQMEVBYPEHJD-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.56
Rot. Bonds1

About methyl 5-fluoro-6-isocyanopyridine-3-carboxylate

methyl 5-fluoro-6-isocyanopyridine-3-carboxylate (PubChem CID 171417527) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is methyl 5-fluoro-6-isocyanopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-6-isocyanopyridine-3-carboxylate
PubChem CID171417527
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Namemethyl 5-fluoro-6-isocyanopyridine-3-carboxylate
SMILES[C-]#[N+]c1ncc(C(=O)OC)cc1F
InChIInChI=1S/C8H5FN2O2/c1-10-7-6(9)3-5(4-11-7)8(12)13-2/h3-4H,2H3
InChIKeyITWQMEVBYPEHJD-UHFFFAOYSA-N
XLogP1.56
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 5-fluoro-6-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine-3-carboxylate
CID 172586617
methyl 3-fluoro-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 123135144
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 6-bromo-8-fluoroquinoline-3-carboxylate
CID 138106125
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate
CID 58082082
ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate
CID 145002118
methyl 3-deuterio-4-fluoro-5-isocyanobenzoate
CID 58082083
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
methyl 5-methyl-6-methylsulfanylpyridine-3-carboxylate
CID 102544528
methyl 5-fluoro-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 146305884

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-6-isocyanopyridine-3-carboxylate?
The IUPAC name of methyl 5-fluoro-6-isocyanopyridine-3-carboxylate (CID 171417527) is methyl 5-fluoro-6-isocyanopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-6-isocyanopyridine-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-6-isocyanopyridine-3-carboxylate is [C-]#[N+]c1ncc(C(=O)OC)cc1F.
What is the InChIKey of methyl 5-fluoro-6-isocyanopyridine-3-carboxylate?
The InChIKey is ITWQMEVBYPEHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c1-10-7-6(9)3-5(4-11-7)8(12)13-2/h3-4H,2H3.
What are the key properties of methyl 5-fluoro-6-isocyanopyridine-3-carboxylate?
methyl 5-fluoro-6-isocyanopyridine-3-carboxylate has a molecular weight of 180.14 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-6-isocyanopyridine-3-carboxylate is sourced from PubChem (CID 171417527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).