methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate

C11H12BrNO5 — CID 126645197

IUPACmethyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO5/c1-11(2,10(14)17-3)18-9-6-7(12)4-5-8(9)13(15)16/h4-6H,1-3H3
InChIKeyOLRVRZGFJAIYDE-UHFFFAOYSA-N
MW318.12 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate

methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate (PubChem CID 126645197) has the molecular formula C11H12BrNO5 and a molecular weight of 318.12 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate
PubChem CID126645197
Molecular FormulaC11H12BrNO5
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Namemethyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO5/c1-11(2,10(14)17-3)18-9-6-7(12)4-5-8(9)13(15)16/h4-6H,1-3H3
InChIKeyOLRVRZGFJAIYDE-UHFFFAOYSA-N
XLogP2.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate
CID 126644844
methyl 2-(5-fluoro-2-nitrophenoxy)-2-methylpropanoate
CID 18952075
methyl 2-(5-bromo-2-methylphenoxy)-2-methylpropanoate
CID 141293494
methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 91647493
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate
CID 174629646
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate
CID 122603655
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate?
The IUPAC name of methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate (CID 126645197) is methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate?
The canonical SMILES for methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate is COC(=O)C(C)(C)Oc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate?
The InChIKey is OLRVRZGFJAIYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5/c1-11(2,10(14)17-3)18-9-6-7(12)4-5-8(9)13(15)16/h4-6H,1-3H3.
What are the key properties of methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate?
methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate has a molecular weight of 318.12 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate is sourced from PubChem (CID 126645197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).