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

C11H10Cl2N2O3 — CID 2467462

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CC1
InChIInChI=1S/C11H10Cl2N2O3/c12-8-3-6(4-14-10(8)13)11(17)18-5-9(16)15-7-1-2-7/h3-4,7H,1-2,5H2,(H,15,16)
InChIKeyKKBCPZKTCLYRJA-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.82
Rot. Bonds4

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

[2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2467462) has the molecular formula C11H10Cl2N2O3 and a molecular weight of 289.12 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2467462
Molecular FormulaC11H10Cl2N2O3
Molecular Weight289.12 g/mol
Exact Mass288.01
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CC1
InChIInChI=1S/C11H10Cl2N2O3/c12-8-3-6(4-14-10(8)13)11(17)18-5-9(16)15-7-1-2-7/h3-4,7H,1-2,5H2,(H,15,16)
InChIKeyKKBCPZKTCLYRJA-UHFFFAOYSA-N
XLogP1.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2467462) is [2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is KKBCPZKTCLYRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O3/c12-8-3-6(4-14-10(8)13)11(17)18-5-9(16)15-7-1-2-7/h3-4,7H,1-2,5H2,(H,15,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 289.12 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2467462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).