2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide

C11H13BrN2O4 — CID 52988833

IUPAC2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H13BrN2O4/c1-6(2)10(12)11(16)13-8-5-7(14(17)18)3-4-9(8)15/h3-6,10,15H,1-2H3,(H,13,16)
InChIKeyCZEJODLQFVTMID-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.66
Rot. Bonds4

About 2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide

2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide (PubChem CID 52988833) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide
PubChem CID52988833
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H13BrN2O4/c1-6(2)10(12)11(16)13-8-5-7(14(17)18)3-4-9(8)15/h3-6,10,15H,1-2H3,(H,13,16)
InChIKeyCZEJODLQFVTMID-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': '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
N-(2-hydroxy-5-nitrophenyl)-2-(3-methylpyrazol-1-yl)propanamide
CID 19537149
2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol
CID 69262864
2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
CID 43695620
2-bromo-N-(2-hydroxyphenyl)-3-methylbutanamide
CID 14234666
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
2-methylpropyl N-(2-hydroxy-5-nitrophenyl)carbamate
CID 56689131
2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide
CID 107744880
N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 107744568
2-(cyclopropylmethoxy)-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 102560816
N-(2-hydroxy-5-nitrophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 5069648
3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide
CID 107744863

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide (CID 52988833) is 2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide?
The InChIKey is CZEJODLQFVTMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-6(2)10(12)11(16)13-8-5-7(14(17)18)3-4-9(8)15/h3-6,10,15H,1-2H3,(H,13,16).
What are the key properties of 2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide?
2-bromo-N-(2-hydroxy-5-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-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 52988833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).