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

C13H16BrN3O3 — CID 119551744

IUPAC2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
SMILESCN(C(=O)Cc1ccc([N+](=O)[O-])cc1Br)C1CCNC1
InChIInChI=1S/C13H16BrN3O3/c1-16(11-4-5-15-8-11)13(18)6-9-2-3-10(17(19)20)7-12(9)14/h2-3,7,11,15H,4-6,8H2,1H3
InChIKeyFRTGIDPKUCOMEJ-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.72
Rot. Bonds4

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

2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide (PubChem CID 119551744) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
PubChem CID119551744
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
SMILESCN(C(=O)Cc1ccc([N+](=O)[O-])cc1Br)C1CCNC1
InChIInChI=1S/C13H16BrN3O3/c1-16(11-4-5-15-8-11)13(18)6-9-2-3-10(17(19)20)7-12(9)14/h2-3,7,11,15H,4-6,8H2,1H3
InChIKeyFRTGIDPKUCOMEJ-UHFFFAOYSA-N
XLogP1.72
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.72
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'}

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Related Compounds

2-bromo-N-methyl-4-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442882
1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
CID 63297706
2-(2-bromophenyl)-N-methyl-N-piperidin-4-ylacetamide
CID 83749686
2-(3-bromo-4-fluorophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553066
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N-methyl-2-(2-methylphenyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119260686
2-(5-bromo-2-methoxyphenyl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119552111
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79703825
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one
CID 114451590
3-[(2-bromo-4-nitrophenyl)methoxy]piperidine
CID 62329388

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide?
The IUPAC name of 2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide (CID 119551744) is 2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide.
What is the SMILES notation for 2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide?
The canonical SMILES for 2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide is CN(C(=O)Cc1ccc([N+](=O)[O-])cc1Br)C1CCNC1.
What is the InChIKey of 2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide?
The InChIKey is FRTGIDPKUCOMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-16(11-4-5-15-8-11)13(18)6-9-2-3-10(17(19)20)7-12(9)14/h2-3,7,11,15H,4-6,8H2,1H3.
What are the key properties of 2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide?
2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide has a molecular weight of 342.19 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide is sourced from PubChem (CID 119551744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).