5-(4-fluoro-2-nitrophenoxy)pentan-2-one

C11H12FNO4 — CID 62369027

IUPAC5-(4-fluoro-2-nitrophenoxy)pentan-2-one
SMILESCC(=O)CCCOc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-8(14)3-2-6-17-11-5-4-9(12)7-10(11)13(15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyCYMQZCUVZPHCIO-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.48
Rot. Bonds6

About 5-(4-fluoro-2-nitrophenoxy)pentan-2-one

5-(4-fluoro-2-nitrophenoxy)pentan-2-one (PubChem CID 62369027) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 5-(4-fluoro-2-nitrophenoxy)pentan-2-one.

Molecular Properties

Compound Name5-(4-fluoro-2-nitrophenoxy)pentan-2-one
PubChem CID62369027
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name5-(4-fluoro-2-nitrophenoxy)pentan-2-one
SMILESCC(=O)CCCOc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-8(14)3-2-6-17-11-5-4-9(12)7-10(11)13(15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyCYMQZCUVZPHCIO-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
5-(4-fluoro-2-nitrophenoxy)pentanehydrazide
CID 63568590
5-(4-fluoro-2-methylphenoxy)pentan-2-one
CID 59148010
1-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62368535
hydrazinyl 3-(4-fluoro-2-nitrophenoxy)propanoate
CID 66339484
5-(4-fluoro-2-nitrophenoxy)-N'-hydroxypentanimidamide
CID 55068583
N-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
4-(5-fluoro-2-nitrophenoxy)butanehydrazide
CID 55212419

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-nitrophenoxy)pentan-2-one?
The IUPAC name of 5-(4-fluoro-2-nitrophenoxy)pentan-2-one (CID 62369027) is 5-(4-fluoro-2-nitrophenoxy)pentan-2-one.
What is the SMILES notation for 5-(4-fluoro-2-nitrophenoxy)pentan-2-one?
The canonical SMILES for 5-(4-fluoro-2-nitrophenoxy)pentan-2-one is CC(=O)CCCOc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-fluoro-2-nitrophenoxy)pentan-2-one?
The InChIKey is CYMQZCUVZPHCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-8(14)3-2-6-17-11-5-4-9(12)7-10(11)13(15)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-(4-fluoro-2-nitrophenoxy)pentan-2-one?
5-(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 5-(4-fluoro-2-nitrophenoxy)pentan-2-one is sourced from PubChem (CID 62369027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).