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

C7H5Cl3N2O2 — CID 86668297

IUPACmethyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(Cl)c1N
InChIInChI=1S/C7H5Cl3N2O2/c1-14-7(13)5-4(11)2(8)3(9)6(10)12-5/h11H2,1H3
InChIKeyDJUDHEMIGIHOCI-UHFFFAOYSA-N
MW255.49 g/mol
LogP2.41
Rot. Bonds1

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

methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate (PubChem CID 86668297) has the molecular formula C7H5Cl3N2O2 and a molecular weight of 255.49 g/mol. Its IUPAC name is methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
PubChem CID86668297
Molecular FormulaC7H5Cl3N2O2
Molecular Weight255.49 g/mol
Exact Mass253.94
IUPAC Namemethyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(Cl)c1N
InChIInChI=1S/C7H5Cl3N2O2/c1-14-7(13)5-4(11)2(8)3(9)6(10)12-5/h11H2,1H3
InChIKeyDJUDHEMIGIHOCI-UHFFFAOYSA-N
XLogP2.41
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.49
LogP ≤ 52.41
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

methyl 4-amino-3,6-dichloro-5-iodopyridine-2-carboxylate
CID 90403719
methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate
CID 58333443
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
methyl 3-amino-6-chloro-5-hydrazinylpyrazine-2-carboxylate
CID 54167356
methyl 5-amino-6-chloro-3-(methylamino)pyrazine-2-carboxylate
CID 139469901
methyl 6-amino-5-chloropyrimidine-4-carboxylate
CID 118996637
methyl 3-amino-5-chloro-6-(difluoromethyl)pyrazine-2-carboxylate
CID 166484804
methyl 3-amino-6-chloro-5-phenylpyrazine-2-carboxylate
CID 58870301
CID 147920792
CID 147920792
methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate
CID 87340773
methyl 5-amino-2,6-dimethylpyrimidine-4-carboxylate
CID 18175252
methyl 6-amino-2,3-dichloropyridine-4-carboxylate
CID 130951422

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate (CID 86668297) is methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate is COC(=O)c1nc(Cl)c(Cl)c(Cl)c1N.
What is the InChIKey of methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate?
The InChIKey is DJUDHEMIGIHOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3N2O2/c1-14-7(13)5-4(11)2(8)3(9)6(10)12-5/h11H2,1H3.
What are the key properties of methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate?
methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate has a molecular weight of 255.49 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 86668297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).