2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

C15H11Cl3N4O4 — CID 2693544

IUPAC2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESNc1c(Cl)c(Cl)nc(C(=O)NN=Cc2ccccc2OCC(=O)O)c1Cl
InChIInChI=1S/C15H11Cl3N4O4/c16-10-12(19)11(17)14(18)21-13(10)15(25)22-20-5-7-3-1-2-4-8(7)26-6-9(23)24/h1-5H,6H2,(H2,19,21)(H,22,25)(H,23,24)
InChIKeyKUTVYTLDGXOPOE-UHFFFAOYSA-N
MW417.64 g/mol
LogP2.85
Rot. Bonds6

About 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 2693544) has the molecular formula C15H11Cl3N4O4 and a molecular weight of 417.64 g/mol. Its IUPAC name is 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID2693544
Molecular FormulaC15H11Cl3N4O4
Molecular Weight417.64 g/mol
Exact Mass415.98
IUPAC Name2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESNc1c(Cl)c(Cl)nc(C(=O)NN=Cc2ccccc2OCC(=O)O)c1Cl
InChIInChI=1S/C15H11Cl3N4O4/c16-10-12(19)11(17)14(18)21-13(10)15(25)22-20-5-7-3-1-2-4-8(7)26-6-9(23)24/h1-5H,6H2,(H2,19,21)(H,22,25)(H,23,24)
InChIKeyKUTVYTLDGXOPOE-UHFFFAOYSA-N
XLogP2.85
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 684020
2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 2039528
2-[2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1104421
2-[2-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5403957
2-[2-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5426350
2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 958206
2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 8982713
4-amino-3,5,6-trichloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 6903577
2-[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 41168478
4-amino-3,5,6-trichloro-N-[(Z)-[(2R)-2-phenylpropylidene]amino]pyridine-2-carboxamide
CID 9214671
2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5450271
4-amino-3,5,6-trichloro-N-[(4-ethylphenyl)methylideneamino]pyridine-2-carboxamide
CID 2091351

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 2693544) is 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is Nc1c(Cl)c(Cl)nc(C(=O)NN=Cc2ccccc2OCC(=O)O)c1Cl.
What is the InChIKey of 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is KUTVYTLDGXOPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N4O4/c16-10-12(19)11(17)14(18)21-13(10)15(25)22-20-5-7-3-1-2-4-8(7)26-6-9(23)24/h1-5H,6H2,(H2,19,21)(H,22,25)(H,23,24).
What are the key properties of 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 417.64 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 2693544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).