methyl 3-(4-fluoro-3-nitrophenyl)propanoate

C10H10FNO4 — CID 58834586

IUPACmethyl 3-(4-fluoro-3-nitrophenyl)propanoate
SMILESCOC(=O)CCc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10FNO4/c1-16-10(13)5-3-7-2-4-8(11)9(6-7)12(14)15/h2,4,6H,3,5H2,1H3
InChIKeyBBYSSQZSIUKMFI-UHFFFAOYSA-N
MW227.19 g/mol
LogP1.84
Rot. Bonds4

About methyl 3-(4-fluoro-3-nitrophenyl)propanoate

methyl 3-(4-fluoro-3-nitrophenyl)propanoate (PubChem CID 58834586) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is methyl 3-(4-fluoro-3-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-3-nitrophenyl)propanoate
PubChem CID58834586
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Namemethyl 3-(4-fluoro-3-nitrophenyl)propanoate
SMILESCOC(=O)CCc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10FNO4/c1-16-10(13)5-3-7-2-4-8(11)9(6-7)12(14)15/h2,4,6H,3,5H2,1H3
InChIKeyBBYSSQZSIUKMFI-UHFFFAOYSA-N
XLogP1.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-3-nitrophenyl)propanoate?
The IUPAC name of methyl 3-(4-fluoro-3-nitrophenyl)propanoate (CID 58834586) is methyl 3-(4-fluoro-3-nitrophenyl)propanoate.
What is the SMILES notation for methyl 3-(4-fluoro-3-nitrophenyl)propanoate?
The canonical SMILES for methyl 3-(4-fluoro-3-nitrophenyl)propanoate is COC(=O)CCc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-fluoro-3-nitrophenyl)propanoate?
The InChIKey is BBYSSQZSIUKMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-16-10(13)5-3-7-2-4-8(11)9(6-7)12(14)15/h2,4,6H,3,5H2,1H3.
What are the key properties of methyl 3-(4-fluoro-3-nitrophenyl)propanoate?
methyl 3-(4-fluoro-3-nitrophenyl)propanoate has a molecular weight of 227.19 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-3-nitrophenyl)propanoate is sourced from PubChem (CID 58834586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).