methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate

C10H10FNO4 — CID 171030409

IUPACmethyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(C)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4/c1-6-3-4-7(5-8(13)16-2)10(9(6)11)12(14)15/h3-4H,5H2,1-2H3
InChIKeyUVZUMDSRQUFIGX-UHFFFAOYSA-N
MW227.19 g/mol
LogP1.76
Rot. Bonds3

About methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate

methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate (PubChem CID 171030409) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
PubChem CID171030409
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Namemethyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(C)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4/c1-6-3-4-7(5-8(13)16-2)10(9(6)11)12(14)15/h3-4H,5H2,1-2H3
InChIKeyUVZUMDSRQUFIGX-UHFFFAOYSA-N
XLogP1.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
(3-fluoro-4-methyl-2-nitrophenyl)methanamine
CID 130968438
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
methyl 2-(2-fluoro-3-methyl-5-nitrophenyl)acetate
CID 171030398
methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate
CID 171030192
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate
CID 171030727
methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
CID 134634977
methyl 2-(3-bromo-2-fluoro-4-methylphenyl)acetate
CID 171015076
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate
CID 121228600
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-(5-amino-3-methyl-2-nitrophenyl)acetate
CID 171030736

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate (CID 171030409) is methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate is COC(=O)Cc1ccc(C)c(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate?
The InChIKey is UVZUMDSRQUFIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-6-3-4-7(5-8(13)16-2)10(9(6)11)12(14)15/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate?
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate has a molecular weight of 227.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate is sourced from PubChem (CID 171030409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).