2-(2-fluoro-4-nitrophenyl)pentan-3-one

C11H12FNO3 — CID 63549818

IUPAC2-(2-fluoro-4-nitrophenyl)pentan-3-one
SMILESCCC(=O)C(C)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FNO3/c1-3-11(14)7(2)9-5-4-8(13(15)16)6-10(9)12/h4-7H,3H2,1-2H3
InChIKeyZTTKZOCBLWTSDU-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.82
Rot. Bonds4

About 2-(2-fluoro-4-nitrophenyl)pentan-3-one

2-(2-fluoro-4-nitrophenyl)pentan-3-one (PubChem CID 63549818) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)pentan-3-one.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)pentan-3-one
PubChem CID63549818
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name2-(2-fluoro-4-nitrophenyl)pentan-3-one
SMILESCCC(=O)C(C)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FNO3/c1-3-11(14)7(2)9-5-4-8(13(15)16)6-10(9)12/h4-7H,3H2,1-2H3
InChIKeyZTTKZOCBLWTSDU-UHFFFAOYSA-N
XLogP2.82
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(2-fluoro-4-nitrophenyl)pentan-2-ol
CID 63201531
2-(2-fluoro-4-nitrophenyl)-4-methylpentanoic acid
CID 104571746
(2R)-2-amino-2-(2-fluoro-4-nitrophenyl)ethanol
CID 66514219
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
2-(4-chloro-2-fluorophenyl)pentan-3-one;N-methylethanamine
CID 143606922
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
N-ethyl-3-(2-fluoro-4-nitrophenyl)pentan-2-amine
CID 55162012
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)pentan-3-one?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)pentan-3-one (CID 63549818) is 2-(2-fluoro-4-nitrophenyl)pentan-3-one.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)pentan-3-one?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)pentan-3-one is CCC(=O)C(C)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)pentan-3-one?
The InChIKey is ZTTKZOCBLWTSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-3-11(14)7(2)9-5-4-8(13(15)16)6-10(9)12/h4-7H,3H2,1-2H3.
What are the key properties of 2-(2-fluoro-4-nitrophenyl)pentan-3-one?
2-(2-fluoro-4-nitrophenyl)pentan-3-one has a molecular weight of 225.22 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenyl)pentan-3-one is sourced from PubChem (CID 63549818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).