propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C9H9Cl3N2O2 — CID 3090753

IUPACpropyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C9H9Cl3N2O2/c1-2-3-16-9(15)7-4(10)6(13)5(11)8(12)14-7/h2-3H2,1H3,(H2,13,14)
InChIKeyNYCTWTAPFOBVGG-UHFFFAOYSA-N
MW283.54 g/mol
LogP3.19
Rot. Bonds3

About propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 3090753) has the molecular formula C9H9Cl3N2O2 and a molecular weight of 283.54 g/mol. Its IUPAC name is propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID3090753
Molecular FormulaC9H9Cl3N2O2
Molecular Weight283.54 g/mol
Exact Mass281.97
IUPAC Namepropyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C9H9Cl3N2O2/c1-2-3-16-9(15)7-4(10)6(13)5(11)8(12)14-7/h2-3H2,1H3,(H2,13,14)
InChIKeyNYCTWTAPFOBVGG-UHFFFAOYSA-N
XLogP3.19
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 91732266
[2-(2-methoxyethylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633614
[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4002610
[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 2379405
(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16577218
2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16577213
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 5238801
naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 24564864
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633740
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate
CID 166584066
methyl 4-amino-3,6-dichloro-5-iodopyridine-2-carboxylate
CID 90403719

Frequently Asked Questions

What is the IUPAC name of propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 3090753) is propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is CCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is NYCTWTAPFOBVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N2O2/c1-2-3-16-9(15)7-4(10)6(13)5(11)8(12)14-7/h2-3H2,1H3,(H2,13,14).
What are the key properties of propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 283.54 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 3090753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).