2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid

C13H9Cl3N2O2 — CID 119006668

IUPAC2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid
SMILESNc1ncc(CC(=O)O)cc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2O2/c14-9-3-7(4-10(15)12(9)16)8-1-6(2-11(19)20)5-18-13(8)17/h1,3-5H,2H2,(H2,17,18)(H,19,20)
InChIKeyDBALBSFSPZRSBS-UHFFFAOYSA-N
MW331.59 g/mol
LogP3.92
Rot. Bonds3

About 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid

2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid (PubChem CID 119006668) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid
PubChem CID119006668
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid
SMILESNc1ncc(CC(=O)O)cc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2O2/c14-9-3-7(4-10(15)12(9)16)8-1-6(2-11(19)20)5-18-13(8)17/h1,3-5H,2H2,(H2,17,18)(H,19,20)
InChIKeyDBALBSFSPZRSBS-UHFFFAOYSA-N
XLogP3.92
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid (CID 119006668) is 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid is Nc1ncc(CC(=O)O)cc1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid?
The InChIKey is DBALBSFSPZRSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c14-9-3-7(4-10(15)12(9)16)8-1-6(2-11(19)20)5-18-13(8)17/h1,3-5H,2H2,(H2,17,18)(H,19,20).
What are the key properties of 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid?
2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid has a molecular weight of 331.59 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 119006668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).