ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate

C10H9ClF3N3O2 — CID 166597115

IUPACethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N/N=C(/Cl)C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O2/c1-2-19-8(18)6-4-3-5-15-7(6)16-17-9(11)10(12,13)14/h3-5H,2H2,1H3,(H,15,16)/b17-9+
InChIKeyNYQUFVZUOLCCJV-RQZCQDPDSA-N
MW295.65 g/mol
LogP2.78
Rot. Bonds4

About ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate

ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate (PubChem CID 166597115) has the molecular formula C10H9ClF3N3O2 and a molecular weight of 295.65 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate
PubChem CID166597115
Molecular FormulaC10H9ClF3N3O2
Molecular Weight295.65 g/mol
Exact Mass295.03
IUPAC Nameethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N/N=C(/Cl)C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O2/c1-2-19-8(18)6-4-3-5-15-7(6)16-17-9(11)10(12,13)14/h3-5H,2H2,1H3,(H,15,16)/b17-9+
InChIKeyNYQUFVZUOLCCJV-RQZCQDPDSA-N
XLogP2.78
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.65
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-3-carboxylate
CID 107849492
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
ethyl 2-(3-methylpentan-2-ylamino)pyridine-3-carboxylate
CID 54950402
ethyl 2-(2,2-difluoroethylamino)pyridine-3-carboxylate
CID 115407605
ethyl 2-(pyrrol-1-ylamino)pyridine-3-carboxylate
CID 79106249
ethyl 2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 104695551
ethyl 2-[(3-aminocyclobutyl)amino]pyridine-3-carboxylate
CID 43599375
ethyl 2-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43310600
ethyl 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyridine-3-carboxylate
CID 106186512
ethyl 2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]pyridine-3-carboxylate
CID 61480191
ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate
CID 113414922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate (CID 166597115) is ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N/N=C(/Cl)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate?
The InChIKey is NYQUFVZUOLCCJV-RQZCQDPDSA-N. The full InChI is InChI=1S/C10H9ClF3N3O2/c1-2-19-8(18)6-4-3-5-15-7(6)16-17-9(11)10(12,13)14/h3-5H,2H2,1H3,(H,15,16)/b17-9+.
What are the key properties of ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate?
ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate has a molecular weight of 295.65 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]pyridine-3-carboxylate is sourced from PubChem (CID 166597115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).