2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone

C13H16BrN3O3 — CID 47014309

IUPAC2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrN3O3/c1-15(9-13(18)16-6-2-3-7-16)11-5-4-10(14)8-12(11)17(19)20/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyRTYGJVNCVHNNJK-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.42
Rot. Bonds4

About 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone

2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 47014309) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
PubChem CID47014309
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrN3O3/c1-15(9-13(18)16-6-2-3-7-16)11-5-4-10(14)8-12(11)17(19)20/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyRTYGJVNCVHNNJK-UHFFFAOYSA-N
XLogP2.42
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
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-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 114901546
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide
CID 133303962
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168487
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone (CID 47014309) is 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is RTYGJVNCVHNNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-15(9-13(18)16-6-2-3-7-16)11-5-4-10(14)8-12(11)17(19)20/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone?
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 342.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 47014309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).