methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate

C11H10Br2FNO5 — CID 178163944

IUPACmethyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate
SMILESCOC(=O)C(CCBr)Oc1c(F)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H10Br2FNO5/c1-19-11(16)9(2-3-12)20-10-7(13)4-6(15(17)18)5-8(10)14/h4-5,9H,2-3H2,1H3
InChIKeyOGHPJFZVIOPBMN-UHFFFAOYSA-N
MW415.01 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate

methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate (PubChem CID 178163944) has the molecular formula C11H10Br2FNO5 and a molecular weight of 415.01 g/mol. Its IUPAC name is methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate
PubChem CID178163944
Molecular FormulaC11H10Br2FNO5
Molecular Weight415.01 g/mol
Exact Mass412.89
IUPAC Namemethyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate
SMILESCOC(=O)C(CCBr)Oc1c(F)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H10Br2FNO5/c1-19-11(16)9(2-3-12)20-10-7(13)4-6(15(17)18)5-8(10)14/h4-5,9H,2-3H2,1H3
InChIKeyOGHPJFZVIOPBMN-UHFFFAOYSA-N
XLogP3.20
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.01
LogP ≤ 53.20
H-Bond Donors ≤ 50
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

1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
2-bromo-1-(3-bromo-2-methoxy-5-nitrophenyl)ethanone
CID 171008067
methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
CID 117364125
methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
CID 140746332
methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate
CID 24740350
2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
CID 113398047
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
CID 117398663
2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
CID 63033176
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
2-(2-fluoro-4-nitrophenoxy)-3-methoxypropanehydrazide
CID 103229297
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate?
The IUPAC name of methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate (CID 178163944) is methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate.
What is the SMILES notation for methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate?
The canonical SMILES for methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate is COC(=O)C(CCBr)Oc1c(F)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate?
The InChIKey is OGHPJFZVIOPBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2FNO5/c1-19-11(16)9(2-3-12)20-10-7(13)4-6(15(17)18)5-8(10)14/h4-5,9H,2-3H2,1H3.
What are the key properties of methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate?
methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate has a molecular weight of 415.01 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate is sourced from PubChem (CID 178163944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).