4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one

C13H12FNO5 — CID 53382863

IUPAC4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one
SMILESO=C1C=C(OCCF)CC(c2cccc([N+](=O)[O-])c2)O1
InChIInChI=1S/C13H12FNO5/c14-4-5-19-11-7-12(20-13(16)8-11)9-2-1-3-10(6-9)15(17)18/h1-3,6,8,12H,4-5,7H2
InChIKeyPUKCCQFMCCUCTH-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.45
Rot. Bonds5

About 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one

4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one (PubChem CID 53382863) has the molecular formula C13H12FNO5 and a molecular weight of 281.24 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one
PubChem CID53382863
Molecular FormulaC13H12FNO5
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one
SMILESO=C1C=C(OCCF)CC(c2cccc([N+](=O)[O-])c2)O1
InChIInChI=1S/C13H12FNO5/c14-4-5-19-11-7-12(20-13(16)8-11)9-2-1-3-10(6-9)15(17)18/h1-3,6,8,12H,4-5,7H2
InChIKeyPUKCCQFMCCUCTH-UHFFFAOYSA-N
XLogP2.45
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one (CID 53382863) is 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one is O=C1C=C(OCCF)CC(c2cccc([N+](=O)[O-])c2)O1.
What is the InChIKey of 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one?
The InChIKey is PUKCCQFMCCUCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO5/c14-4-5-19-11-7-12(20-13(16)8-11)9-2-1-3-10(6-9)15(17)18/h1-3,6,8,12H,4-5,7H2.
What are the key properties of 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one?
4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one has a molecular weight of 281.24 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 53382863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).