4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran

C13H13F2NO4 — CID 164850369

IUPAC4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran
SMILESCCOc1c(C2=CCOCC2)cc(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H13F2NO4/c1-2-20-13-9(8-3-5-19-6-4-8)7-10(14)11(15)12(13)16(17)18/h3,7H,2,4-6H2,1H3
InChIKeyZXNBWIJYGQYGNZ-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.08
Rot. Bonds4

About 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran

4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran (PubChem CID 164850369) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran
PubChem CID164850369
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran
SMILESCCOc1c(C2=CCOCC2)cc(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H13F2NO4/c1-2-20-13-9(8-3-5-19-6-4-8)7-10(14)11(15)12(13)16(17)18/h3,7H,2,4-6H2,1H3
InChIKeyZXNBWIJYGQYGNZ-UHFFFAOYSA-N
XLogP3.08
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran?
The IUPAC name of 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran (CID 164850369) is 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran.
What is the SMILES notation for 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran?
The canonical SMILES for 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran is CCOc1c(C2=CCOCC2)cc(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran?
The InChIKey is ZXNBWIJYGQYGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-2-20-13-9(8-3-5-19-6-4-8)7-10(14)11(15)12(13)16(17)18/h3,7H,2,4-6H2,1H3.
What are the key properties of 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran?
4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran has a molecular weight of 285.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 164850369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).