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

C12H11ClN2O5 — CID 2448175

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H11ClN2O5/c13-8-1-2-10(14-5-8)15-11(16)7-20-12(17)9-6-18-3-4-19-9/h1-2,5-6H,3-4,7H2,(H,14,15,16)
InChIKeyJJOLRBKPYHLANS-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.10
Rot. Bonds4

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

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2448175) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2448175
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H11ClN2O5/c13-8-1-2-10(14-5-8)15-11(16)7-20-12(17)9-6-18-3-4-19-9/h1-2,5-6H,3-4,7H2,(H,14,15,16)
InChIKeyJJOLRBKPYHLANS-UHFFFAOYSA-N
XLogP1.10
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2448175) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is JJOLRBKPYHLANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c13-8-1-2-10(14-5-8)15-11(16)7-20-12(17)9-6-18-3-4-19-9/h1-2,5-6H,3-4,7H2,(H,14,15,16).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 298.68 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2448175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).