N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

C17H16BrN3O4 — CID 31215613

IUPACN-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCN(Cc1ccccc1Br)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16BrN3O4/c1-20(11-13-5-2-3-8-15(13)18)16(22)10-19-17(23)12-6-4-7-14(9-12)21(24)25/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyPBWIRVDXCGCTNC-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.75
Rot. Bonds6

About N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 31215613) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID31215613
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC NameN-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCN(Cc1ccccc1Br)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16BrN3O4/c1-20(11-13-5-2-3-8-15(13)18)16(22)10-19-17(23)12-6-4-7-14(9-12)21(24)25/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyPBWIRVDXCGCTNC-UHFFFAOYSA-N
XLogP2.75
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.75
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

N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-chlorobenzamide
CID 31215623
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9417663
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 31215861
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9140514
methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 26555341
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241
N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 112810121
N-[(2-bromophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60641092
N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
N-(bromomethyl)-3-nitrobenzamide
CID 152767931

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 31215613) is N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is CN(Cc1ccccc1Br)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is PBWIRVDXCGCTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-20(11-13-5-2-3-8-15(13)18)16(22)10-19-17(23)12-6-4-7-14(9-12)21(24)25/h2-9H,10-11H2,1H3,(H,19,23).
What are the key properties of N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 406.24 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 31215613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).