benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid

C19H11Cl6N3O4 — CID 157405149

IUPACbenzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCc2ccccc2)c1Cl.O=C(O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H9Cl3N2O2.C6H2Cl3NO2/c14-8-10(17)9(15)12(16)18-11(8)13(19)20-6-7-4-2-1-3-5-7;7-2-1-10-5(6(11)12)4(9)3(2)8/h1-5H,6H2,(H2,17,18);1H,(H,11,12)
InChIKeyBNQCGWRHZUEVSL-UHFFFAOYSA-N
MW558.03 g/mol
LogP6.72
Rot. Bonds4

About benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid

benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid (PubChem CID 157405149) has the molecular formula C19H11Cl6N3O4 and a molecular weight of 558.03 g/mol. Its IUPAC name is benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid.

Molecular Properties

Compound Namebenzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid
PubChem CID157405149
Molecular FormulaC19H11Cl6N3O4
Molecular Weight558.03 g/mol
Exact Mass554.89
IUPAC Namebenzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCc2ccccc2)c1Cl.O=C(O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H9Cl3N2O2.C6H2Cl3NO2/c14-8-10(17)9(15)12(16)18-11(8)13(19)20-6-7-4-2-1-3-5-7;7-2-1-10-5(6(11)12)4(9)3(2)8/h1-5H,6H2,(H2,17,18);1H,(H,11,12)
InChIKeyBNQCGWRHZUEVSL-UHFFFAOYSA-N
XLogP6.72
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.03
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484977
(2-Benzamido-2-oxoethyl) 3,4,5-trichloropyridine-2-carboxylate
CID 7351715
[2-Oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7649265
4-[Benzyl(methyl)amino]-3,5-dichloropyridine-2-carboxylic acid
CID 1835712
4-Amino-5,6'-dichloro-3-fluoro-[2,3'-bipyridine]-6-carboxylic acid
CID 22677345
Methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate
CID 67290862
Methyl 3,6-dichloro-4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]pyridine-2-carboxylate
CID 87340362
Methyl 4-amino-5,6'-dichloro-3-fluoro-[2,3'-bipyridine]-6-carboxylate
CID 90414608
Methyl 4-amino-5-chloro-3-methyl-6'-(trifluoromethyl)-[2,3'-bipyridine]-6-carboxylate
CID 90415028
Methyl 4-amino-5-chloro-6'-(difluoromethyl)-3-fluoro-2,3'-bipyridine-6-carboxylate
CID 90417110
Methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-2-carboxylate
CID 90441327
Methyl 4-amino-3-chloro-5-fluoro-6-(6-fluoro-3-pyridinyl)pyridine-2-carboxylate
CID 90441334

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid?
The IUPAC name of benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid (CID 157405149) is benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid.
What is the SMILES notation for benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid?
The canonical SMILES for benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid is Nc1c(Cl)c(Cl)nc(C(=O)OCc2ccccc2)c1Cl.O=C(O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid?
The InChIKey is BNQCGWRHZUEVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2.C6H2Cl3NO2/c14-8-10(17)9(15)12(16)18-11(8)13(19)20-6-7-4-2-1-3-5-7;7-2-1-10-5(6(11)12)4(9)3(2)8/h1-5H,6H2,(H2,17,18);1H,(H,11,12).
What are the key properties of benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid?
benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid has a molecular weight of 558.03 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-3,5,6-trichloropyridine-2-carboxylate;3,4,5-trichloropyridine-2-carboxylic acid is sourced from PubChem (CID 157405149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).