N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide

C16H13BrN4O6 — CID 26896533

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN4O6/c1-19(9-15(22)18-14-5-3-2-4-13(14)17)16(23)10-6-11(20(24)25)8-12(7-10)21(26)27/h2-8H,9H2,1H3,(H,18,22)
InChIKeyWTZFYBYDIQXYKZ-UHFFFAOYSA-N
MW437.21 g/mol
LogP2.98
Rot. Bonds6

About N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide

N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide (PubChem CID 26896533) has the molecular formula C16H13BrN4O6 and a molecular weight of 437.21 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide
PubChem CID26896533
Molecular FormulaC16H13BrN4O6
Molecular Weight437.21 g/mol
Exact Mass436.00
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN4O6/c1-19(9-15(22)18-14-5-3-2-4-13(14)17)16(23)10-6-11(20(24)25)8-12(7-10)21(26)27/h2-8H,9H2,1H3,(H,18,22)
InChIKeyWTZFYBYDIQXYKZ-UHFFFAOYSA-N
XLogP2.98
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-bromophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9252615
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 4875964
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide
CID 133467146
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethoxy)benzamide
CID 4845703
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
5-bromo-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 51554035
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 47097234
methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 26555341
N-(2-bromophenyl)-2-(4-nitroanilino)acetamide
CID 4780880
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 7942128
N-[2-(2-bromoanilino)-2-oxoethyl]-2,2-dichloro-N,1-dimethylcyclopropane-1-carboxamide
CID 46563598

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide (CID 26896533) is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide is CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide?
The InChIKey is WTZFYBYDIQXYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O6/c1-19(9-15(22)18-14-5-3-2-4-13(14)17)16(23)10-6-11(20(24)25)8-12(7-10)21(26)27/h2-8H,9H2,1H3,(H,18,22).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide has a molecular weight of 437.21 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 26896533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).