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

C12H14BrN3O3 — CID 79767852

IUPACN-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide
SMILESO=C(CC1CCCN1)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN3O3/c13-10-4-3-9(6-11(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)
InChIKeyKNXDHOHWZXLAGQ-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.44
Rot. Bonds4

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

N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide (PubChem CID 79767852) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide
PubChem CID79767852
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC NameN-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide
SMILESO=C(CC1CCCN1)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN3O3/c13-10-4-3-9(6-11(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)
InChIKeyKNXDHOHWZXLAGQ-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'}

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Related Compounds

N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 82864392
N-(3-bromo-4-iodophenyl)-2-pyrrolidin-2-ylacetamide
CID 113266600
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 112557762
N-(4-fluoro-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 61366590
N-(4-bromo-3-nitrophenyl)-3-piperidin-4-ylpropanamide
CID 79758410
N-(3,4-dimethylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670651
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-pyrrolidin-2-ylacetamide
CID 107336406
N-(4-acetamidophenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119669050
N-(3-methylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670441
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-pyrrolidin-2-ylacetamide
CID 61370404
N-(2-bromo-5-chlorophenyl)-2-pyrrolidin-2-ylacetamide
CID 81270551

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
The IUPAC name of N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide (CID 79767852) is N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide is O=C(CC1CCCN1)Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
The InChIKey is KNXDHOHWZXLAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-10-4-3-9(6-11(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-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
N-(4-bromo-3-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-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide is sourced from PubChem (CID 79767852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).