methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate

C11H12BrNO6 — CID 116542219

IUPACmethyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
SMILESCOC(=O)COc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO6/c1-6(14)8-3-7(12)4-9(13(16)17)11(8)19-5-10(15)18-2/h3-4,6,14H,5H2,1-2H3
InChIKeyUEMRDDDYAVYAEZ-UHFFFAOYSA-N
MW334.12 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate

methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate (PubChem CID 116542219) has the molecular formula C11H12BrNO6 and a molecular weight of 334.12 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
PubChem CID116542219
Molecular FormulaC11H12BrNO6
Molecular Weight334.12 g/mol
Exact Mass332.98
IUPAC Namemethyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
SMILESCOC(=O)COc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO6/c1-6(14)8-3-7(12)4-9(13(16)17)11(8)19-5-10(15)18-2/h3-4,6,14H,5H2,1-2H3
InChIKeyUEMRDDDYAVYAEZ-UHFFFAOYSA-N
XLogP1.96
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
CID 103034221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate (CID 116542219) is methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate is COC(=O)COc1c(C(C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate?
The InChIKey is UEMRDDDYAVYAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO6/c1-6(14)8-3-7(12)4-9(13(16)17)11(8)19-5-10(15)18-2/h3-4,6,14H,5H2,1-2H3.
What are the key properties of methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate?
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate has a molecular weight of 334.12 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate is sourced from PubChem (CID 116542219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).