(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide

C10H11BrN2O4 — CID 52904928

IUPAC(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide
SMILESCC[C@H](Br)C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C10H11BrN2O4/c1-2-7(11)10(15)12-8-4-3-6(13(16)17)5-9(8)14/h3-5,7,14H,2H2,1H3,(H,12,15)/t7-/m0/s1
InChIKeyGQYWLPVPUQTHTI-ZETCQYMHSA-N
MW303.11 g/mol
LogP2.41
Rot. Bonds4

About (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide

(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide (PubChem CID 52904928) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide
PubChem CID52904928
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide
SMILESCC[C@H](Br)C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C10H11BrN2O4/c1-2-7(11)10(15)12-8-4-3-6(13(16)17)5-9(8)14/h3-5,7,14H,2H2,1H3,(H,12,15)/t7-/m0/s1
InChIKeyGQYWLPVPUQTHTI-ZETCQYMHSA-N
XLogP2.41
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-bromo-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 56766376
2-bromo-N-(2,4-dinitrophenyl)butanamide
CID 62855010
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
(2S)-2-amino-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 107744397
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
2-amino-N-(2-hydroxy-4-nitrophenyl)-4-methylsulfonylbutanamide
CID 107744189
1-(2-ethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 21184795
(2R)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3,3-dimethylbutanamide
CID 107744218
N-[(2-hydroxy-4-nitrophenyl)carbamoyl]-2-methylpropanamide
CID 70210043
(2R)-2,3,3,3-tetrafluoro-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 7285095
methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
CID 108744856
1-(2-hydroxy-4-nitrophenyl)-3-(2-propylphenyl)urea
CID 46196416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide (CID 52904928) is (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide is CC[C@H](Br)C(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide?
The InChIKey is GQYWLPVPUQTHTI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-2-7(11)10(15)12-8-4-3-6(13(16)17)5-9(8)14/h3-5,7,14H,2H2,1H3,(H,12,15)/t7-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide?
(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide has a molecular weight of 303.11 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide is sourced from PubChem (CID 52904928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).