N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide

C12H15BrN2O3 — CID 113274084

IUPACN-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(C)(C)CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-8-4-5-9(6-10(8)15(17)18)11(16)14-12(2,3)7-13/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyJRFSKNVGRGOVLJ-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.81
Rot. Bonds4

About N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide

N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide (PubChem CID 113274084) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide
PubChem CID113274084
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(C)(C)CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-8-4-5-9(6-10(8)15(17)18)11(16)14-12(2,3)7-13/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyJRFSKNVGRGOVLJ-UHFFFAOYSA-N
XLogP2.81
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.81
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-(1-bromo-2-methylpropan-2-yl)-4-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

N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
CID 103772472
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide (CID 113274084) is N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(C)(C)CBr)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is JRFSKNVGRGOVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8-4-5-9(6-10(8)15(17)18)11(16)14-12(2,3)7-13/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide?
N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 315.17 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 113274084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).