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

C10H10FNO4 — CID 13213768

IUPACmethyl 2-(3-fluoro-4-nitrophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H10FNO4/c1-6(10(13)16-2)7-3-4-9(12(14)15)8(11)5-7/h3-6H,1-2H3
InChIKeyZRMHUTUYMOBVPW-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.01
Rot. Bonds3

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

methyl 2-(3-fluoro-4-nitrophenyl)propanoate (PubChem CID 13213768) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-nitrophenyl)propanoate
PubChem CID13213768
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Namemethyl 2-(3-fluoro-4-nitrophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H10FNO4/c1-6(10(13)16-2)7-3-4-9(12(14)15)8(11)5-7/h3-6H,1-2H3
InChIKeyZRMHUTUYMOBVPW-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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 2-(3-fluoro-4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-(3-fluoro-4-nitrophenyl)propanoate (CID 13213768) is methyl 2-(3-fluoro-4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-(3-fluoro-4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-(3-fluoro-4-nitrophenyl)propanoate is COC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of methyl 2-(3-fluoro-4-nitrophenyl)propanoate?
The InChIKey is ZRMHUTUYMOBVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-6(10(13)16-2)7-3-4-9(12(14)15)8(11)5-7/h3-6H,1-2H3.
What are the key properties of methyl 2-(3-fluoro-4-nitrophenyl)propanoate?
methyl 2-(3-fluoro-4-nitrophenyl)propanoate has a molecular weight of 227.19 g/mol, XLogP of 2.01, 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-nitrophenyl)propanoate is sourced from PubChem (CID 13213768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).