1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone

C11H12BrNO5 — CID 11427119

IUPAC1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OC[C@@H](O)CBr
InChIInChI=1S/C11H12BrNO5/c1-7(14)10-4-8(13(16)17)2-3-11(10)18-6-9(15)5-12/h2-4,9,15H,5-6H2,1H3/t9-/m0/s1
InChIKeyZQDYKKCTASPNKB-VIFPVBQESA-N
MW318.12 g/mol
LogP1.93
Rot. Bonds6

About 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone

1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone (PubChem CID 11427119) has the molecular formula C11H12BrNO5 and a molecular weight of 318.12 g/mol. Its IUPAC name is 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
PubChem CID11427119
Molecular FormulaC11H12BrNO5
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Name1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OC[C@@H](O)CBr
InChIInChI=1S/C11H12BrNO5/c1-7(14)10-4-8(13(16)17)2-3-11(10)18-6-9(15)5-12/h2-4,9,15H,5-6H2,1H3/t9-/m0/s1
InChIKeyZQDYKKCTASPNKB-VIFPVBQESA-N
XLogP1.93
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone
CID 11759723
1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 103134377
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone (CID 11427119) is 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1OC[C@@H](O)CBr.
What is the InChIKey of 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone?
The InChIKey is ZQDYKKCTASPNKB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrNO5/c1-7(14)10-4-8(13(16)17)2-3-11(10)18-6-9(15)5-12/h2-4,9,15H,5-6H2,1H3/t9-/m0/s1.
What are the key properties of 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone?
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone has a molecular weight of 318.12 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone is sourced from PubChem (CID 11427119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).