methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate

C11H11BrClNO5 — CID 43538092

IUPACmethyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
SMILESCOC(=O)C(C)COc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClNO5/c1-6(11(15)18-2)5-19-10-8(12)3-7(13)4-9(10)14(16)17/h3-4,6H,5H2,1-2H3
InChIKeyNQBKLOHHUXUBJH-UHFFFAOYSA-N
MW352.57 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate

methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate (PubChem CID 43538092) has the molecular formula C11H11BrClNO5 and a molecular weight of 352.57 g/mol. Its IUPAC name is methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
PubChem CID43538092
Molecular FormulaC11H11BrClNO5
Molecular Weight352.57 g/mol
Exact Mass350.95
IUPAC Namemethyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
SMILESCOC(=O)C(C)COc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClNO5/c1-6(11(15)18-2)5-19-10-8(12)3-7(13)4-9(10)14(16)17/h3-4,6H,5H2,1-2H3
InChIKeyNQBKLOHHUXUBJH-UHFFFAOYSA-N
XLogP3.20
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 53.20
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

1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379234
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
CID 64699173
4-(2-bromo-4-chloro-6-nitrophenoxy)butanehydrazide
CID 63569638
2-(2-bromo-4-chloro-6-nitrophenoxy)pentanehydrazide
CID 83048156
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane
CID 66335978
methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate
CID 134180396
dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
CID 170351423
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975
[5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765704

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate?
The IUPAC name of methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate (CID 43538092) is methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate is COC(=O)C(C)COc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate?
The InChIKey is NQBKLOHHUXUBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO5/c1-6(11(15)18-2)5-19-10-8(12)3-7(13)4-9(10)14(16)17/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate?
methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate has a molecular weight of 352.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate is sourced from PubChem (CID 43538092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).