N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide

C12H14BrN3O3 — CID 2959415

IUPACN-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O3/c13-9-3-4-10(11(7-9)16(18)19)14-12(17)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,14,17)
InChIKeySCBLYPSCLSZHPO-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.39
Rot. Bonds4

About N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide

N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide (PubChem CID 2959415) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide
PubChem CID2959415
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC NameN-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O3/c13-9-3-4-10(11(7-9)16(18)19)14-12(17)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,14,17)
InChIKeySCBLYPSCLSZHPO-UHFFFAOYSA-N
XLogP2.39
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide (CID 2959415) is N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide?
The InChIKey is SCBLYPSCLSZHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-9-3-4-10(11(7-9)16(18)19)14-12(17)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,14,17).
What are the key properties of N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide?
N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide has a molecular weight of 328.17 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 2959415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).