ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate

C9H7FN2O3 — CID 141259326

IUPACethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N=C=O)c1F
InChIInChI=1S/C9H7FN2O3/c1-2-15-9(14)6-3-4-11-8(7(6)10)12-5-13/h3-4H,2H2,1H3
InChIKeySIDAAXXBDSBRKG-UHFFFAOYSA-N
MW210.16 g/mol
LogP1.36
Rot. Bonds3

About ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate

ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate (PubChem CID 141259326) has the molecular formula C9H7FN2O3 and a molecular weight of 210.16 g/mol. Its IUPAC name is ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate
PubChem CID141259326
Molecular FormulaC9H7FN2O3
Molecular Weight210.16 g/mol
Exact Mass210.04
IUPAC Nameethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N=C=O)c1F
InChIInChI=1S/C9H7FN2O3/c1-2-15-9(14)6-3-4-11-8(7(6)10)12-5-13/h3-4H,2H2,1H3
InChIKeySIDAAXXBDSBRKG-UHFFFAOYSA-N
XLogP1.36
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
ethyl 2-chloro-4-isocyanatobenzoate
CID 19852548
ethyl 2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 134683429
ethyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311482
ethyl 2,3-difluorobenzoate
CID 2761174
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-iodopyridazine-4-carboxylate
CID 15882193
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate?
The IUPAC name of ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate (CID 141259326) is ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate?
The canonical SMILES for ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate is CCOC(=O)c1ccnc(N=C=O)c1F.
What is the InChIKey of ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate?
The InChIKey is SIDAAXXBDSBRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O3/c1-2-15-9(14)6-3-4-11-8(7(6)10)12-5-13/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate?
ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate has a molecular weight of 210.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-isocyanatopyridine-4-carboxylate is sourced from PubChem (CID 141259326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).