methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate

C13H9Cl3N2O2 — CID 134636195

IUPACmethyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(Cl)c(Cl)c(Cl)c2)c1N
InChIInChI=1S/C13H9Cl3N2O2/c1-20-13(19)7-2-3-18-12(11(7)17)6-4-8(14)10(16)9(15)5-6/h2-5H,17H2,1H3
InChIKeyQYQURHUXOPXNEP-UHFFFAOYSA-N
MW331.59 g/mol
LogP4.08
Rot. Bonds2

About methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate

methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate (PubChem CID 134636195) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate
PubChem CID134636195
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Namemethyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(Cl)c(Cl)c(Cl)c2)c1N
InChIInChI=1S/C13H9Cl3N2O2/c1-20-13(19)7-2-3-18-12(11(7)17)6-4-8(14)10(16)9(15)5-6/h2-5H,17H2,1H3
InChIKeyQYQURHUXOPXNEP-UHFFFAOYSA-N
XLogP4.08
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-(2,4,6-trichlorophenyl)pyridine-4-carboxylate
CID 134636559
methyl 3-amino-2-(2,5-dichlorophenyl)pyridine-4-carboxylate
CID 133087227
methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate
CID 46317559
methyl 5,6,8-trichloroquinoline-4-carboxylate
CID 102941704
methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
CID 67223256
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate
CID 107615651
methyl 2-chlorofuro[3,2-b]pyridine-7-carboxylate
CID 178038672
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate
CID 23046751
methyl 3-amino-2-(difluoromethyl)pyridine-4-carboxylate
CID 130094864
methyl 2-fluoro-3-(2,3,6-trichlorophenyl)pyridine-4-carboxylate
CID 133091002
2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118853209

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate (CID 134636195) is methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(Cl)c(Cl)c(Cl)c2)c1N.
What is the InChIKey of methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate?
The InChIKey is QYQURHUXOPXNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c1-20-13(19)7-2-3-18-12(11(7)17)6-4-8(14)10(16)9(15)5-6/h2-5H,17H2,1H3.
What are the key properties of methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate?
methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate has a molecular weight of 331.59 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate is sourced from PubChem (CID 134636195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).