methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C13H14N2O5 — CID 67528532

IUPACmethyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(CN2CCCC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-20-13(17)10-7-9(4-5-11(10)15(18)19)8-14-6-2-3-12(14)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyYYBUCRHUHMYFMV-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.50
Rot. Bonds4

About methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate

methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 67528532) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID67528532
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(CN2CCCC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-20-13(17)10-7-9(4-5-11(10)15(18)19)8-14-6-2-3-12(14)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyYYBUCRHUHMYFMV-UHFFFAOYSA-N
XLogP1.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 67528532) is methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate is COC(=O)c1cc(CN2CCCC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is YYBUCRHUHMYFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-20-13(17)10-7-9(4-5-11(10)15(18)19)8-14-6-2-3-12(14)16/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 278.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 67528532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).