propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate

C11H12BrNO5 — CID 113497784

IUPACpropan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
SMILESCC(C)OC(=O)COc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H12BrNO5/c1-7(2)18-10(14)6-17-9-5-3-4-8(11(9)12)13(15)16/h3-5,7H,6H2,1-2H3
InChIKeyUMBRYGUVIVVZOD-UHFFFAOYSA-N
MW318.12 g/mol
LogP2.69
Rot. Bonds5

About propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate

propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate (PubChem CID 113497784) has the molecular formula C11H12BrNO5 and a molecular weight of 318.12 g/mol. Its IUPAC name is propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
PubChem CID113497784
Molecular FormulaC11H12BrNO5
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Namepropan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
SMILESCC(C)OC(=O)COc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H12BrNO5/c1-7(2)18-10(14)6-17-9-5-3-4-8(11(9)12)13(15)16/h3-5,7H,6H2,1-2H3
InChIKeyUMBRYGUVIVVZOD-UHFFFAOYSA-N
XLogP2.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
CID 113497782
2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073868
[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
CID 7889861
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55318628
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788951
propan-2-yl 2-[2-[(1R)-1-aminoethyl]phenoxy]acetate
CID 78936379
propan-2-yl 2-(2-fluoro-3-methylphenoxy)acetate
CID 103988371
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982032
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 9412966
tert-butyl 2-(2,3-dinitrophenoxy)acetate
CID 87079023

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate?
The IUPAC name of propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate (CID 113497784) is propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate.
What is the SMILES notation for propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate?
The canonical SMILES for propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate is CC(C)OC(=O)COc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate?
The InChIKey is UMBRYGUVIVVZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5/c1-7(2)18-10(14)6-17-9-5-3-4-8(11(9)12)13(15)16/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate?
propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate has a molecular weight of 318.12 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate is sourced from PubChem (CID 113497784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).