1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one

C13H14N2O6 — CID 7473408

IUPAC1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one
SMILESCOc1ccc(OCC(=O)N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O6/c1-20-9-4-5-11(10(7-9)15(18)19)21-8-13(17)14-6-2-3-12(14)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDZKGEZYLTOENPZ-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.13
Rot. Bonds5

About 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one

1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one (PubChem CID 7473408) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one
PubChem CID7473408
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one
SMILESCOc1ccc(OCC(=O)N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O6/c1-20-9-4-5-11(10(7-9)15(18)19)21-8-13(17)14-6-2-3-12(14)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDZKGEZYLTOENPZ-UHFFFAOYSA-N
XLogP1.13
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one (CID 7473408) is 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one is COc1ccc(OCC(=O)N2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one?
The InChIKey is DZKGEZYLTOENPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-20-9-4-5-11(10(7-9)15(18)19)21-8-13(17)14-6-2-3-12(14)16/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one?
1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one has a molecular weight of 294.26 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one is sourced from PubChem (CID 7473408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).