[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C12H7Cl2N3O6 — CID 5058874

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H7Cl2N3O6/c13-6-3-7(14)11(15-4-6)16-9(18)5-22-12(19)8-1-2-10(23-8)17(20)21/h1-4H,5H2,(H,15,16,18)
InChIKeyFYFKITKMIROERM-UHFFFAOYSA-N
MW360.11 g/mol
LogP2.69
Rot. Bonds5

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 5058874) has the molecular formula C12H7Cl2N3O6 and a molecular weight of 360.11 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID5058874
Molecular FormulaC12H7Cl2N3O6
Molecular Weight360.11 g/mol
Exact Mass358.97
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H7Cl2N3O6/c13-6-3-7(14)11(15-4-6)16-9(18)5-22-12(19)8-1-2-10(23-8)17(20)21/h1-4H,5H2,(H,15,16,18)
InChIKeyFYFKITKMIROERM-UHFFFAOYSA-N
XLogP2.69
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.11
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl 2-furoate
CID 2586389
[1-[(5-Chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 3433652
[1-[(3,5-Dichloropyridin-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 16303347
N-(5-chloro-2-pyridinyl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-2-furamide
CID 1091771
5-nitro-N-(2-pyridyl)furan-2-carboxamide
CID 844036
N-(3-methylpyridin-2-yl)-5-nitrofuran-2-carboxamide
CID 845583
N-(5-chloropyridin-2-yl)-5-nitrofuran-2-carboxamide
CID 952234
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2375592
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 2546642
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate
CID 4858079
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 5971779
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6293013

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 5058874) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is FYFKITKMIROERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O6/c13-6-3-7(14)11(15-4-6)16-9(18)5-22-12(19)8-1-2-10(23-8)17(20)21/h1-4H,5H2,(H,15,16,18).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 360.11 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 5058874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).