benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide

C17H20BrN3O3 — CID 45371036

IUPACbenzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide
SMILESC[N+](C)(CC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1.[Br-]
InChIInChI=1S/C17H19N3O3.BrH/c1-20(2,12-14-7-4-3-5-8-14)13-17(21)18-15-9-6-10-16(11-15)19(22)23;/h3-11H,12-13H2,1-2H3;1H
InChIKeyLFYOPRKUDUUSLX-UHFFFAOYSA-N
MW394.27 g/mol
LogP-0.19
Rot. Bonds6

About benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide

benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide (PubChem CID 45371036) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide
PubChem CID45371036
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Namebenzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide
SMILESC[N+](C)(CC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1.[Br-]
InChIInChI=1S/C17H19N3O3.BrH/c1-20(2,12-14-7-4-3-5-8-14)13-17(21)18-15-9-6-10-16(11-15)19(22)23;/h3-11H,12-13H2,1-2H3;1H
InChIKeyLFYOPRKUDUUSLX-UHFFFAOYSA-N
XLogP-0.19
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
2-(2-methyl-1,3-thiazol-4-yl)-N-(3-nitrophenyl)acetamide
CID 19242160
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide?
The IUPAC name of benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide (CID 45371036) is benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide.
What is the SMILES notation for benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide?
The canonical SMILES for benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide is C[N+](C)(CC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide?
The InChIKey is LFYOPRKUDUUSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3.BrH/c1-20(2,12-14-7-4-3-5-8-14)13-17(21)18-15-9-6-10-16(11-15)19(22)23;/h3-11H,12-13H2,1-2H3;1H.
What are the key properties of benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide?
benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide has a molecular weight of 394.27 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide is sourced from PubChem (CID 45371036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).