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

C11H13BrN2O4 — CID 43695620

IUPAC2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-6(2)10(12)11(16)13-8-4-3-7(15)5-9(8)14(17)18/h3-6,10,15H,1-2H3,(H,13,16)
InChIKeyDYLSTNURJMOFEI-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.66
Rot. Bonds4

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

2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide (PubChem CID 43695620) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
PubChem CID43695620
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-6(2)10(12)11(16)13-8-4-3-7(15)5-9(8)14(17)18/h3-6,10,15H,1-2H3,(H,13,16)
InChIKeyDYLSTNURJMOFEI-UHFFFAOYSA-N
XLogP2.66
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide
CID 52988833
3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
CID 64896844
4-(methylamino)-3-nitrophenol
CID 22832045
2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
CID 43695982
(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907057
2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide
CID 81309901
2-amino-N-(4-bromo-2-nitrophenyl)propanamide
CID 43711578
4-bromo-N-(4-hydroxy-2-nitrophenyl)benzamide
CID 60954513
(2R)-N-(4-bromo-2-nitrophenyl)-2-methoxypropanamide
CID 177353774

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide (CID 43695620) is 2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide?
The InChIKey is DYLSTNURJMOFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-6(2)10(12)11(16)13-8-4-3-7(15)5-9(8)14(17)18/h3-6,10,15H,1-2H3,(H,13,16).
What are the key properties of 2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide?
2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide has a molecular weight of 317.14 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 43695620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).