N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide

C11H14BrN3O3 — CID 120507435

IUPACN-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
SMILESC[C@@H](CN)NC(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O3/c1-7(6-13)14-11(16)4-8-2-3-9(15(17)18)5-10(8)12/h2-3,5,7H,4,6,13H2,1H3,(H,14,16)/t7-/m0/s1
InChIKeyMBUMGJVXRYPECM-ZETCQYMHSA-N
MW316.16 g/mol
LogP1.36
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide

N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide (PubChem CID 120507435) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
PubChem CID120507435
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
SMILESC[C@@H](CN)NC(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O3/c1-7(6-13)14-11(16)4-8-2-3-9(15(17)18)5-10(8)12/h2-3,5,7H,4,6,13H2,1H3,(H,14,16)/t7-/m0/s1
InChIKeyMBUMGJVXRYPECM-ZETCQYMHSA-N
XLogP1.36
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide 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-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
CID 71972552
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride
CID 119606827
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide
CID 61464382
N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
CID 120505135
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide (CID 120507435) is N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide is C[C@@H](CN)NC(=O)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide?
The InChIKey is MBUMGJVXRYPECM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-7(6-13)14-11(16)4-8-2-3-9(15(17)18)5-10(8)12/h2-3,5,7H,4,6,13H2,1H3,(H,14,16)/t7-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide?
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide has a molecular weight of 316.16 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide is sourced from PubChem (CID 120507435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).