(2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate

C13H13ClN2O5 — CID 2352039

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O5/c14-10-4-3-9(7-11(10)16(19)20)13(18)21-8-12(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyQXQGFQWXKSOECS-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.03
Rot. Bonds4

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate (PubChem CID 2352039) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate
PubChem CID2352039
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O5/c14-10-4-3-9(7-11(10)16(19)20)13(18)21-8-12(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyQXQGFQWXKSOECS-UHFFFAOYSA-N
XLogP2.03
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2096562
(2-Morpholin-4-yl-2-oxoethyl) 3-amino-4-chlorobenzoate
CID 2097201
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate
CID 2356259
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 2371080
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2402478
2-Oxo-2-(propylamino)ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2407399
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2999002
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate
CID 3467731

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate (CID 2352039) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate is O=C(OCC(=O)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate?
The InChIKey is QXQGFQWXKSOECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c14-10-4-3-9(7-11(10)16(19)20)13(18)21-8-12(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate has a molecular weight of 312.71 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2352039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).