N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide

C13H17BrN2O3 — CID 113295031

IUPACN-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(C)(C)CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-9-10(5-4-6-11(9)16(18)19)12(17)15-8-13(2,3)7-14/h4-6H,7-8H2,1-3H3,(H,15,17)
InChIKeyOKKFNAIMLODXBU-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.05
Rot. Bonds5

About N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide

N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide (PubChem CID 113295031) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
PubChem CID113295031
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(C)(C)CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-9-10(5-4-6-11(9)16(18)19)12(17)15-8-13(2,3)7-14/h4-6H,7-8H2,1-3H3,(H,15,17)
InChIKeyOKKFNAIMLODXBU-UHFFFAOYSA-N
XLogP3.05
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bromo-2,2-dimethylpropyl)-2-methyl-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

2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-nitrobenzamide
CID 60569147
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
CID 113276013

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide (CID 113295031) is N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC(C)(C)CBr)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide?
The InChIKey is OKKFNAIMLODXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9-10(5-4-6-11(9)16(18)19)12(17)15-8-13(2,3)7-14/h4-6H,7-8H2,1-3H3,(H,15,17).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide?
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 113295031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).