[3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate

C17H13BrN2O5 — CID 78818457

IUPAC[3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate
SMILESO=C(Oc1cccc(N2CCCC2=O)c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN2O5/c18-14-7-6-11(9-15(14)20(23)24)17(22)25-13-4-1-3-12(10-13)19-8-2-5-16(19)21/h1,3-4,6-7,9-10H,2,5,8H2
InChIKeyQKPONZMYSCJOAG-UHFFFAOYSA-N
MW405.20 g/mol
LogP3.70
Rot. Bonds4

About [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate

[3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate (PubChem CID 78818457) has the molecular formula C17H13BrN2O5 and a molecular weight of 405.20 g/mol. Its IUPAC name is [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate
PubChem CID78818457
Molecular FormulaC17H13BrN2O5
Molecular Weight405.20 g/mol
Exact Mass404.00
IUPAC Name[3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate
SMILESO=C(Oc1cccc(N2CCCC2=O)c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN2O5/c18-14-7-6-11(9-15(14)20(23)24)17(22)25-13-4-1-3-12(10-13)19-8-2-5-16(19)21/h1,3-4,6-7,9-10H,2,5,8H2
InChIKeyQKPONZMYSCJOAG-UHFFFAOYSA-N
XLogP3.70
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.70
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate (CID 78818457) is [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate is O=C(Oc1cccc(N2CCCC2=O)c1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate?
The InChIKey is QKPONZMYSCJOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O5/c18-14-7-6-11(9-15(14)20(23)24)17(22)25-13-4-1-3-12(10-13)19-8-2-5-16(19)21/h1,3-4,6-7,9-10H,2,5,8H2.
What are the key properties of [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate?
[3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate has a molecular weight of 405.20 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 78818457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).