(2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate

C12H12Cl2N2O3 — CID 2371964

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c13-9-5-8(6-15-11(9)14)12(18)19-7-10(17)16-3-1-2-4-16/h5-6H,1-4,7H2
InChIKeyXOOASAWKRBPDRX-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.17
Rot. Bonds3

About (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate

(2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate (PubChem CID 2371964) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
PubChem CID2371964
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c13-9-5-8(6-15-11(9)14)12(18)19-7-10(17)16-3-1-2-4-16/h5-6H,1-4,7H2
InChIKeyXOOASAWKRBPDRX-UHFFFAOYSA-N
XLogP2.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-chloronicotinate
CID 2799611
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2355374
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2436130
[1-(Tert-butylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 3227640
2-(Azepan-1-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 3257359
[Cyclohexyl(methyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 3693761
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)carbamoyl]methyl 6-chloropyridine-3-carboxylate
CID 4028227
{[(Oxolan-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 4425190
1-(Cyclopentylcarbamoyl)ethyl 6-chloropyridine-3-carboxylate
CID 16306588

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate (CID 2371964) is (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate is O=C(OCC(=O)N1CCCC1)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate?
The InChIKey is XOOASAWKRBPDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c13-9-5-8(6-15-11(9)14)12(18)19-7-10(17)16-3-1-2-4-16/h5-6H,1-4,7H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate?
(2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate has a molecular weight of 303.14 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2371964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).