methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate

C10H9BrFNO5 — CID 140746332

IUPACmethyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
SMILESCOC(=O)[C@@H](C)Oc1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO5/c1-5(10(14)17-2)18-9-7(12)3-6(11)4-8(9)13(15)16/h3-5H,1-2H3/t5-/m1/s1
InChIKeyBEBXFFLNDLBHKQ-RXMQYKEDSA-N
MW322.09 g/mol
LogP2.44
Rot. Bonds4

About methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate

methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate (PubChem CID 140746332) has the molecular formula C10H9BrFNO5 and a molecular weight of 322.09 g/mol. Its IUPAC name is methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
PubChem CID140746332
Molecular FormulaC10H9BrFNO5
Molecular Weight322.09 g/mol
Exact Mass320.96
IUPAC Namemethyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
SMILESCOC(=O)[C@@H](C)Oc1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO5/c1-5(10(14)17-2)18-9-7(12)3-6(11)4-8(9)13(15)16/h3-5H,1-2H3/t5-/m1/s1
InChIKeyBEBXFFLNDLBHKQ-RXMQYKEDSA-N
XLogP2.44
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.09
LogP ≤ 52.44
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-(4-bromo-2,6-difluorophenoxy)propanoate
CID 175054822
methyl (2R)-2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 131748200
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395
2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
CID 134497457
(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid
CID 122601562
2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide
CID 116542071
methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate
CID 166120728
2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide
CID 116541753
methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate
CID 86664208
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
methyl 2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]propanoate
CID 79888346

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate?
The IUPAC name of methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate (CID 140746332) is methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate.
What is the SMILES notation for methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate?
The canonical SMILES for methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate is COC(=O)[C@@H](C)Oc1c(F)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate?
The InChIKey is BEBXFFLNDLBHKQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H9BrFNO5/c1-5(10(14)17-2)18-9-7(12)3-6(11)4-8(9)13(15)16/h3-5H,1-2H3/t5-/m1/s1.
What are the key properties of methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate?
methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate has a molecular weight of 322.09 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate is sourced from PubChem (CID 140746332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).