N-(2-bromo-4-nitrophenyl)-3-methylbutanamide

C11H13BrN2O3 — CID 4604816

IUPACN-(2-bromo-4-nitrophenyl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H13BrN2O3/c1-7(2)5-11(15)13-10-4-3-8(14(16)17)6-9(10)12/h3-4,6-7H,5H2,1-2H3,(H,13,15)
InChIKeyFHHIVEZXOCDLQE-UHFFFAOYSA-N
MW301.14 g/mol
LogP3.34
Rot. Bonds4

About N-(2-bromo-4-nitrophenyl)-3-methylbutanamide

N-(2-bromo-4-nitrophenyl)-3-methylbutanamide (PubChem CID 4604816) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-3-methylbutanamide
PubChem CID4604816
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC NameN-(2-bromo-4-nitrophenyl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H13BrN2O3/c1-7(2)5-11(15)13-10-4-3-8(14(16)17)6-9(10)12/h3-4,6-7H,5H2,1-2H3,(H,13,15)
InChIKeyFHHIVEZXOCDLQE-UHFFFAOYSA-N
XLogP3.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-bromo-4-nitrophenyl)-3-methylbutanamide 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-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
CID 114003684
N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
CID 17194005
methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate
CID 49232561
N-(2-bromo-4-nitrophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19173082
N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
CID 31477713
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
N-(2-bromo-4-nitrophenyl)-2-piperidin-1-ylacetamide
CID 2946043
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492
methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate
CID 70982885

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-3-methylbutanamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-3-methylbutanamide (CID 4604816) is N-(2-bromo-4-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-3-methylbutanamide is CC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-3-methylbutanamide?
The InChIKey is FHHIVEZXOCDLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7(2)5-11(15)13-10-4-3-8(14(16)17)6-9(10)12/h3-4,6-7H,5H2,1-2H3,(H,13,15).
What are the key properties of N-(2-bromo-4-nitrophenyl)-3-methylbutanamide?
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide has a molecular weight of 301.14 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 4604816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).