1-(4-fluorophenyl)-2-nitropropan-1-one

C9H8FNO3 — CID 134985017

IUPAC1-(4-fluorophenyl)-2-nitropropan-1-one
SMILESCC(C(=O)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H8FNO3/c1-6(11(13)14)9(12)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKeyYOAADIAQZDDMLN-UHFFFAOYSA-N
MW197.17 g/mol
LogP1.67
Rot. Bonds3

About 1-(4-fluorophenyl)-2-nitropropan-1-one

1-(4-fluorophenyl)-2-nitropropan-1-one (PubChem CID 134985017) has the molecular formula C9H8FNO3 and a molecular weight of 197.17 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-nitropropan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-nitropropan-1-one
PubChem CID134985017
Molecular FormulaC9H8FNO3
Molecular Weight197.17 g/mol
Exact Mass197.05
IUPAC Name1-(4-fluorophenyl)-2-nitropropan-1-one
SMILESCC(C(=O)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H8FNO3/c1-6(11(13)14)9(12)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKeyYOAADIAQZDDMLN-UHFFFAOYSA-N
XLogP1.67
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 51.67
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'}

Analyze 1-(4-fluorophenyl)-2-nitropropan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2-Nitro-1-phenylethanone
CID 94833
Butyrophenone, 4,4,4-trinitro-
CID 27312
3-Nitro-1-phenylpropan-1-one
CID 569491
1-Propanone, 2-amino-1-(4-fluorophenyl)-
CID 12914880
(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one
CID 15936416
1-(4-Methylphenyl)-3-nitropropan-1-one
CID 12371346
2-(N-Nitroso-N-methylamino)propiophenone
CID 130640
3-Nitrovalerophenone
CID 569965
2-Bromo-2-nitroacetophenone
CID 351333
4-Nitro-1,3-diphenylbutan-1-one
CID 234644
4-Nitro-1-phenylbutan-1-one
CID 333857
2-Amino-1-(4-fluorophenyl)ethanone
CID 1581177

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-nitropropan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-nitropropan-1-one (CID 134985017) is 1-(4-fluorophenyl)-2-nitropropan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-nitropropan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-nitropropan-1-one is CC(C(=O)c1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of 1-(4-fluorophenyl)-2-nitropropan-1-one?
The InChIKey is YOAADIAQZDDMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-6(11(13)14)9(12)7-2-4-8(10)5-3-7/h2-6H,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-nitropropan-1-one?
1-(4-fluorophenyl)-2-nitropropan-1-one has a molecular weight of 197.17 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-nitropropan-1-one is sourced from PubChem (CID 134985017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).