[2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C13H10Cl2N2O4 — CID 2352607

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccco1
InChIInChI=1S/C13H10Cl2N2O4/c14-10-4-8(5-17-12(10)15)13(19)21-7-11(18)16-6-9-2-1-3-20-9/h1-5H,6-7H2,(H,16,18)
InChIKeyBCVHWIOZSQTJIV-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.45
Rot. Bonds5

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2352607) has the molecular formula C13H10Cl2N2O4 and a molecular weight of 329.14 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2352607
Molecular FormulaC13H10Cl2N2O4
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccco1
InChIInChI=1S/C13H10Cl2N2O4/c14-10-4-8(5-17-12(10)15)13(19)21-7-11(18)16-6-9-2-1-3-20-9/h1-5H,6-7H2,(H,16,18)
InChIKeyBCVHWIOZSQTJIV-UHFFFAOYSA-N
XLogP2.45
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2352607) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is BCVHWIOZSQTJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O4/c14-10-4-8(5-17-12(10)15)13(19)21-7-11(18)16-6-9-2-1-3-20-9/h1-5H,6-7H2,(H,16,18).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 329.14 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2352607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).