[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

C13H10Cl3N4O5+ — CID 7633673

IUPAC[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESNc1c(Cl)c(Cl)[nH+]c(C(=O)OCC(=O)NNC(=O)c2ccco2)c1Cl
InChIInChI=1S/C13H9Cl3N4O5/c14-7-9(17)8(15)11(16)18-10(7)13(23)25-4-6(21)19-20-12(22)5-2-1-3-24-5/h1-3H,4H2,(H2,17,18)(H,19,21)(H,20,22)/p+1
InChIKeyOOVJRXVTABHXNO-UHFFFAOYSA-O
MW408.61 g/mol
LogP1.25
Rot. Bonds4

About [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (PubChem CID 7633673) has the molecular formula C13H10Cl3N4O5+ and a molecular weight of 408.61 g/mol. Its IUPAC name is [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
PubChem CID7633673
Molecular FormulaC13H10Cl3N4O5+
Molecular Weight408.61 g/mol
Exact Mass406.97
IUPAC Name[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESNc1c(Cl)c(Cl)[nH+]c(C(=O)OCC(=O)NNC(=O)c2ccco2)c1Cl
InChIInChI=1S/C13H9Cl3N4O5/c14-7-9(17)8(15)11(16)18-10(7)13(23)25-4-6(21)19-20-12(22)5-2-1-3-24-5/h1-3H,4H2,(H2,17,18)(H,19,21)(H,20,22)/p+1
InChIKeyOOVJRXVTABHXNO-UHFFFAOYSA-O
XLogP1.25
TPSA137.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The IUPAC name of [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (CID 7633673) is [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is Nc1c(Cl)c(Cl)[nH+]c(C(=O)OCC(=O)NNC(=O)c2ccco2)c1Cl.
What is the InChIKey of [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The InChIKey is OOVJRXVTABHXNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H9Cl3N4O5/c14-7-9(17)8(15)11(16)18-10(7)13(23)25-4-6(21)19-20-12(22)5-2-1-3-24-5/h1-3H,4H2,(H2,17,18)(H,19,21)(H,20,22)/p+1.
What are the key properties of [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate has a molecular weight of 408.61 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7633673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).