1-(4-fluoro-2-nitrophenoxy)pentan-2-one

C11H12FNO4 — CID 62368535

IUPAC1-(4-fluoro-2-nitrophenoxy)pentan-2-one
SMILESCCCC(=O)COc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-2-3-9(14)7-17-11-5-4-8(12)6-10(11)13(15)16/h4-6H,2-3,7H2,1H3
InChIKeyXIAGBKSESGLDMS-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.48
Rot. Bonds6

About 1-(4-fluoro-2-nitrophenoxy)pentan-2-one

1-(4-fluoro-2-nitrophenoxy)pentan-2-one (PubChem CID 62368535) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenoxy)pentan-2-one.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenoxy)pentan-2-one
PubChem CID62368535
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name1-(4-fluoro-2-nitrophenoxy)pentan-2-one
SMILESCCCC(=O)COc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-2-3-9(14)7-17-11-5-4-8(12)6-10(11)13(15)16/h4-6H,2-3,7H2,1H3
InChIKeyXIAGBKSESGLDMS-UHFFFAOYSA-N
XLogP2.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.48
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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Related Compounds

1-(2,5-difluorophenoxy)pentan-2-one
CID 63269916
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
ethyl 2-amino-3-(4-fluoro-2-nitrophenoxy)propanoate
CID 62368869
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene
CID 65006237
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
5-(4-fluoro-2-nitrophenoxy)pentanehydrazide
CID 63568590
hydrazinyl 3-(4-fluoro-2-nitrophenoxy)propanoate
CID 66339484
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
4-[(4-fluoro-2-nitrophenoxy)methyl]piperidin-4-ol
CID 81041016
2-[1-[(4-fluoro-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65498478

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenoxy)pentan-2-one?
The IUPAC name of 1-(4-fluoro-2-nitrophenoxy)pentan-2-one (CID 62368535) is 1-(4-fluoro-2-nitrophenoxy)pentan-2-one.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenoxy)pentan-2-one?
The canonical SMILES for 1-(4-fluoro-2-nitrophenoxy)pentan-2-one is CCCC(=O)COc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluoro-2-nitrophenoxy)pentan-2-one?
The InChIKey is XIAGBKSESGLDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-2-3-9(14)7-17-11-5-4-8(12)6-10(11)13(15)16/h4-6H,2-3,7H2,1H3.
What are the key properties of 1-(4-fluoro-2-nitrophenoxy)pentan-2-one?
1-(4-fluoro-2-nitrophenoxy)pentan-2-one has a molecular weight of 241.22 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenoxy)pentan-2-one is sourced from PubChem (CID 62368535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).