methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate

C10H9BrFNO5 — CID 118612852

IUPACmethyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(F)c(Br)c1OC
InChIInChI=1S/C10H9BrFNO5/c1-17-7(14)4-5-3-6(13(15)16)9(12)8(11)10(5)18-2/h3H,4H2,1-2H3
InChIKeyZHVAUMWBWCSMRA-UHFFFAOYSA-N
MW322.09 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate

methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate (PubChem CID 118612852) has the molecular formula C10H9BrFNO5 and a molecular weight of 322.09 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
PubChem CID118612852
Molecular FormulaC10H9BrFNO5
Molecular Weight322.09 g/mol
Exact Mass320.96
IUPAC Namemethyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(F)c(Br)c1OC
InChIInChI=1S/C10H9BrFNO5/c1-17-7(14)4-5-3-6(13(15)16)9(12)8(11)10(5)18-2/h3H,4H2,1-2H3
InChIKeyZHVAUMWBWCSMRA-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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

3-bromo-1,4-difluoro-2-methoxy-5-nitrobenzene
CID 170624168
methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
CID 171010654
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene
CID 118612647
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
CID 171011086
methyl 2-(2-fluoro-3-methyl-5-nitrophenyl)acetate
CID 171030398
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
CID 121228008

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate (CID 118612852) is methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate is COC(=O)Cc1cc([N+](=O)[O-])c(F)c(Br)c1OC.
What is the InChIKey of methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate?
The InChIKey is ZHVAUMWBWCSMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO5/c1-17-7(14)4-5-3-6(13(15)16)9(12)8(11)10(5)18-2/h3H,4H2,1-2H3.
What are the key properties of methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate?
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate has a molecular weight of 322.09 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate is sourced from PubChem (CID 118612852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).