(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide

C9H10BrN3O3 — CID 82864467

IUPAC(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
SMILESC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C9H10BrN3O3/c1-5(11)9(14)12-6-2-3-8(13(15)16)7(10)4-6/h2-5H,11H2,1H3,(H,12,14)/t5-/m0/s1
InChIKeyWTZRRIXZJZHOQG-YFKPBYRVSA-N
MW288.10 g/mol
LogP1.64
Rot. Bonds3

About (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide

(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide (PubChem CID 82864467) has the molecular formula C9H10BrN3O3 and a molecular weight of 288.10 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
PubChem CID82864467
Molecular FormulaC9H10BrN3O3
Molecular Weight288.10 g/mol
Exact Mass286.99
IUPAC Name(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
SMILESC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C9H10BrN3O3/c1-5(11)9(14)12-6-2-3-8(13(15)16)7(10)4-6/h2-5H,11H2,1H3,(H,12,14)/t5-/m0/s1
InChIKeyWTZRRIXZJZHOQG-YFKPBYRVSA-N
XLogP1.64
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.64
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'}

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Related Compounds

N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604
2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide
CID 82864686
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide
CID 82864395
2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide
CID 82864613
2-amino-N-(3-bromo-4-methylphenyl)propanamide
CID 63334898
2-amino-N-(4-bromo-2-nitrophenyl)propanamide
CID 43711578
3-amino-N-(3-bromo-4-nitrophenyl)-4,4-dimethylpentanamide
CID 82864988
(2S)-2-amino-N-(3-bromo-4-iodophenyl)propanamide
CID 130163220
N-(4-bromo-3-nitrophenyl)-2-chloropropanamide
CID 79768319
N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide
CID 75446808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide (CID 82864467) is (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide is C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide?
The InChIKey is WTZRRIXZJZHOQG-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BrN3O3/c1-5(11)9(14)12-6-2-3-8(13(15)16)7(10)4-6/h2-5H,11H2,1H3,(H,12,14)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide?
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide has a molecular weight of 288.10 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide is sourced from PubChem (CID 82864467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).