N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide

C12H14BrN3O3 — CID 82864392

IUPACN-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide
SMILESO=C(CC1CCCN1)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H14BrN3O3/c13-10-6-9(3-4-11(10)16(18)19)15-12(17)7-8-2-1-5-14-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,17)
InChIKeyZCHPDBIIDGHMSE-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.44
Rot. Bonds4

About N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide

N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide (PubChem CID 82864392) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide.

Molecular Properties

Compound NameN-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide
PubChem CID82864392
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC NameN-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide
SMILESO=C(CC1CCCN1)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H14BrN3O3/c13-10-6-9(3-4-11(10)16(18)19)15-12(17)7-8-2-1-5-14-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,17)
InChIKeyZCHPDBIIDGHMSE-UHFFFAOYSA-N
XLogP2.44
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 79767852
N-(3-bromo-4-iodophenyl)-2-pyrrolidin-2-ylacetamide
CID 113266600
N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 112557762
N-(4-fluoro-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 61366590
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-pyrrolidin-2-ylacetamide
CID 107336406
N-(3-chloro-4-nitrophenyl)-3-piperidin-2-ylpropanamide
CID 82865738
N-(3,4-dimethylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670651
N-(4-acetamidophenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119669050
N-(3-methylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670441
2-[4-[(2-pyrrolidin-2-ylacetyl)amino]phenyl]acetic acid
CID 61366052
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-pyrrolidin-2-ylacetamide
CID 61370404
N-(4-chlorophenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119671239

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
The IUPAC name of N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide (CID 82864392) is N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide.
What is the SMILES notation for N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
The canonical SMILES for N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide is O=C(CC1CCCN1)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
The InChIKey is ZCHPDBIIDGHMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-10-6-9(3-4-11(10)16(18)19)15-12(17)7-8-2-1-5-14-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,17).
What are the key properties of N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide has a molecular weight of 328.17 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide is sourced from PubChem (CID 82864392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).