3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide

C12H14Br2N2O3 — CID 113275611

IUPAC3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide
SMILESCCC(C)(CBr)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14Br2N2O3/c1-3-12(2,7-13)15-11(17)8-4-9(14)6-10(5-8)16(18)19/h4-6H,3,7H2,1-2H3,(H,15,17)
InChIKeyWMWPONWOWFYNSX-UHFFFAOYSA-N
MW394.06 g/mol
LogP3.65
Rot. Bonds5

About 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide

3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide (PubChem CID 113275611) has the molecular formula C12H14Br2N2O3 and a molecular weight of 394.06 g/mol. Its IUPAC name is 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide
PubChem CID113275611
Molecular FormulaC12H14Br2N2O3
Molecular Weight394.06 g/mol
Exact Mass391.94
IUPAC Name3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide
SMILESCCC(C)(CBr)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14Br2N2O3/c1-3-12(2,7-13)15-11(17)8-4-9(14)6-10(5-8)16(18)19/h4-6H,3,7H2,1-2H3,(H,15,17)
InChIKeyWMWPONWOWFYNSX-UHFFFAOYSA-N
XLogP3.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.65
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 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-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-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736
3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106142912
3-bromo-N-(2-chlorobutyl)-5-nitrobenzamide
CID 113492849
(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926545
N-(1-bromo-2-methylbutan-2-yl)-3,5-dimethoxybenzamide
CID 113275625
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
3,5-dibromo-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103946097
5-bromo-N-(1-bromo-2-methylbutan-2-yl)thiophene-3-carboxamide
CID 107966156
3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 115409904
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865
3-bromo-N-(1-bromo-3-methylpentan-3-yl)-5-chlorobenzamide
CID 106169473

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide (CID 113275611) is 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide is CCC(C)(CBr)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide?
The InChIKey is WMWPONWOWFYNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3/c1-3-12(2,7-13)15-11(17)8-4-9(14)6-10(5-8)16(18)19/h4-6H,3,7H2,1-2H3,(H,15,17).
What are the key properties of 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide?
3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide has a molecular weight of 394.06 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 113275611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).