methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate

C10H8FNO5 — CID 171010654

IUPACmethyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C=O)cc1F
InChIInChI=1S/C10H8FNO5/c1-17-10(14)4-6-3-9(12(15)16)7(5-13)2-8(6)11/h2-3,5H,4H2,1H3
InChIKeyUBPDCZUKEULDGG-UHFFFAOYSA-N
MW241.17 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate

methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate (PubChem CID 171010654) has the molecular formula C10H8FNO5 and a molecular weight of 241.17 g/mol. Its IUPAC name is methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
PubChem CID171010654
Molecular FormulaC10H8FNO5
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Namemethyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C=O)cc1F
InChIInChI=1S/C10H8FNO5/c1-17-10(14)4-6-3-9(12(15)16)7(5-13)2-8(6)11/h2-3,5H,4H2,1H3
InChIKeyUBPDCZUKEULDGG-UHFFFAOYSA-N
XLogP1.26
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
CID 171024296
methyl 2-[5-fluoro-4-(hydroxymethyl)-2-nitrophenoxy]acetate
CID 176611679
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate
CID 121228600
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
methyl 2-(2-fluoro-3-methyl-5-nitrophenyl)acetate
CID 171030398
methyl 2-(5-amino-2-methyl-3-nitrophenyl)acetate
CID 171030734
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate?
The IUPAC name of methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate (CID 171010654) is methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate is COC(=O)Cc1cc([N+](=O)[O-])c(C=O)cc1F.
What is the InChIKey of methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate?
The InChIKey is UBPDCZUKEULDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO5/c1-17-10(14)4-6-3-9(12(15)16)7(5-13)2-8(6)11/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate?
methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate has a molecular weight of 241.17 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate is sourced from PubChem (CID 171010654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).