[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C12H10Cl2N2O5 — CID 2648790

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O5/c13-7-3-8(14)11(15-4-7)16-10(17)6-21-12(18)9-5-19-1-2-20-9/h3-5H,1-2,6H2,(H,15,16,17)
InChIKeyTZHCPXBJCRIPPR-UHFFFAOYSA-N
MW333.13 g/mol
LogP1.76
Rot. Bonds4

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2648790) has the molecular formula C12H10Cl2N2O5 and a molecular weight of 333.13 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2648790
Molecular FormulaC12H10Cl2N2O5
Molecular Weight333.13 g/mol
Exact Mass332.00
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O5/c13-7-3-8(14)11(15-4-7)16-10(17)6-21-12(18)9-5-19-1-2-20-9/h3-5H,1-2,6H2,(H,15,16,17)
InChIKeyTZHCPXBJCRIPPR-UHFFFAOYSA-N
XLogP1.76
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2648790) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is TZHCPXBJCRIPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O5/c13-7-3-8(14)11(15-4-7)16-10(17)6-21-12(18)9-5-19-1-2-20-9/h3-5H,1-2,6H2,(H,15,16,17).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 333.13 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2648790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).