N-(bromomethyl)-3-nitrobenzamide

C8H7BrN2O3 — CID 152767931

IUPACN-(bromomethyl)-3-nitrobenzamide
SMILESO=C(NCBr)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN2O3/c9-5-10-8(12)6-2-1-3-7(4-6)11(13)14/h1-4H,5H2,(H,10,12)
InChIKeyJGMSXAOKNNCURM-UHFFFAOYSA-N
MW259.06 g/mol
LogP1.68
Rot. Bonds3

About N-(bromomethyl)-3-nitrobenzamide

N-(bromomethyl)-3-nitrobenzamide (PubChem CID 152767931) has the molecular formula C8H7BrN2O3 and a molecular weight of 259.06 g/mol. Its IUPAC name is N-(bromomethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(bromomethyl)-3-nitrobenzamide
PubChem CID152767931
Molecular FormulaC8H7BrN2O3
Molecular Weight259.06 g/mol
Exact Mass257.96
IUPAC NameN-(bromomethyl)-3-nitrobenzamide
SMILESO=C(NCBr)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN2O3/c9-5-10-8(12)6-2-1-3-7(4-6)11(13)14/h1-4H,5H2,(H,10,12)
InChIKeyJGMSXAOKNNCURM-UHFFFAOYSA-N
XLogP1.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(bromomethyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-nitro-N-prop-2-enylbenzamide
CID 2832220
N-benzyl-3-nitro(11C)benzamide
CID 71606846
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-3-nitrobenzamide?
The IUPAC name of N-(bromomethyl)-3-nitrobenzamide (CID 152767931) is N-(bromomethyl)-3-nitrobenzamide.
What is the SMILES notation for N-(bromomethyl)-3-nitrobenzamide?
The canonical SMILES for N-(bromomethyl)-3-nitrobenzamide is O=C(NCBr)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(bromomethyl)-3-nitrobenzamide?
The InChIKey is JGMSXAOKNNCURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O3/c9-5-10-8(12)6-2-1-3-7(4-6)11(13)14/h1-4H,5H2,(H,10,12).
What are the key properties of N-(bromomethyl)-3-nitrobenzamide?
N-(bromomethyl)-3-nitrobenzamide has a molecular weight of 259.06 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-3-nitrobenzamide is sourced from PubChem (CID 152767931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).