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

C13H17BrN2O3 — CID 113276013

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

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

N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 113276013) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID113276013
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(CBr)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-8(2)11(7-14)15-13(17)10-5-4-6-12(9(10)3)16(18)19/h4-6,8,11H,7H2,1-3H3,(H,15,17)
InChIKeyPKSCEUKKUQYYKV-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'}

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Related Compounds

2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
2-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 115936610
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716396
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide (CID 113276013) is N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(CBr)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is PKSCEUKKUQYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(2)11(7-14)15-13(17)10-5-4-6-12(9(10)3)16(18)19/h4-6,8,11H,7H2,1-3H3,(H,15,17).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide?
N-(1-bromo-3-methylbutan-2-yl)-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-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 113276013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).