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

C12H12FNO5 — CID 141454805

IUPAC(4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate
SMILESCC(F)C(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12FNO5/c1-8(13)11(15)6-12(16)19-7-9-2-4-10(5-3-9)14(17)18/h2-5,8H,6-7H2,1H3
InChIKeyZHZKDYRYJXGPCQ-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.96
Rot. Bonds6

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

(4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate (PubChem CID 141454805) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate
PubChem CID141454805
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name(4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate
SMILESCC(F)C(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12FNO5/c1-8(13)11(15)6-12(16)19-7-9-2-4-10(5-3-9)14(17)18/h2-5,8H,6-7H2,1H3
InChIKeyZHZKDYRYJXGPCQ-UHFFFAOYSA-N
XLogP1.96
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate?
The IUPAC name of (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate (CID 141454805) is (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate is CC(F)C(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate?
The InChIKey is ZHZKDYRYJXGPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5/c1-8(13)11(15)6-12(16)19-7-9-2-4-10(5-3-9)14(17)18/h2-5,8H,6-7H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate?
(4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate has a molecular weight of 269.23 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-fluoro-3-oxopentanoate is sourced from PubChem (CID 141454805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).