[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate

C14H14N2O6 — CID 7290874

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCCC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O6/c1-9-4-2-5-10(13(9)16(20)21)14(19)22-8-12(18)15-7-3-6-11(15)17/h2,4-5H,3,6-8H2,1H3
InChIKeyRNZJQOOEECZBOL-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.21
Rot. Bonds4

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7290874) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
PubChem CID7290874
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCCC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O6/c1-9-4-2-5-10(13(9)16(20)21)14(19)22-8-12(18)15-7-3-6-11(15)17/h2,4-5H,3,6-8H2,1H3
InChIKeyRNZJQOOEECZBOL-UHFFFAOYSA-N
XLogP1.21
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
CID 84602215
(2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate
CID 2612160
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-aminobenzoate
CID 7890817
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2627836
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylquinoline-4-carboxylate
CID 2633522
3-methyl-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 39902627
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-acetamidobenzoate
CID 4885358
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612335

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate (CID 7290874) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N2CCCC2=O)c1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is RNZJQOOEECZBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-9-4-2-5-10(13(9)16(20)21)14(19)22-8-12(18)15-7-3-6-11(15)17/h2,4-5H,3,6-8H2,1H3.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 306.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7290874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).