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

C13H9Cl3N2O2 — CID 166798314

IUPACmethyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(Nc2ccccc2)c1Cl
InChIInChI=1S/C13H9Cl3N2O2/c1-20-13(19)11-8(14)10(9(15)12(16)18-11)17-7-5-3-2-4-6-7/h2-6H,1H3,(H,17,18)
InChIKeyFXDBFWMAULCVOQ-UHFFFAOYSA-N
MW331.59 g/mol
LogP4.57
Rot. Bonds3

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

methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 166798314) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID166798314
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Namemethyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(Nc2ccccc2)c1Cl
InChIInChI=1S/C13H9Cl3N2O2/c1-20-13(19)11-8(14)10(9(15)12(16)18-11)17-7-5-3-2-4-6-7/h2-6H,1H3,(H,17,18)
InChIKeyFXDBFWMAULCVOQ-UHFFFAOYSA-N
XLogP4.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 54.57
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 3-amino-5-anilino-6-chloropyrazine-2-carboxylate
CID 95561624
methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate
CID 57474557
4-anilino-3,5,6-trichloropyridine-2-carbonitrile
CID 166798381
methyl 3-amino-6-chloro-5-phenylpyrazine-2-carboxylate
CID 58870301
methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate
CID 87340773
methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
CID 86668297
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate
CID 69111578
methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate
CID 166756395
methyl 2-anilino-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738168
methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate
CID 134087447
methyl 5-anilino-1,3,4-oxadiazole-2-carboxylate
CID 15561719

Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate (CID 166798314) is methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate is COC(=O)c1nc(Cl)c(Cl)c(Nc2ccccc2)c1Cl.
What is the InChIKey of methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is FXDBFWMAULCVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c1-20-13(19)11-8(14)10(9(15)12(16)18-11)17-7-5-3-2-4-6-7/h2-6H,1H3,(H,17,18).
What are the key properties of methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate?
methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 331.59 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 166798314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).