2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene

C12H16FNO3 — CID 163923444

IUPAC2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene
SMILESCCOCCOC1=C(N=O)C(F)C=C(C)C=C1
InChIInChI=1S/C12H16FNO3/c1-3-16-6-7-17-11-5-4-9(2)8-10(13)12(11)14-15/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyRCKJVKIUCWSIFS-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.87
Rot. Bonds6

About 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene

2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene (PubChem CID 163923444) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene
PubChem CID163923444
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene
SMILESCCOCCOC1=C(N=O)C(F)C=C(C)C=C1
InChIInChI=1S/C12H16FNO3/c1-3-16-6-7-17-11-5-4-9(2)8-10(13)12(11)14-15/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyRCKJVKIUCWSIFS-UHFFFAOYSA-N
XLogP2.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;(3E,5E)-5-methyl-6-nitro-4-propoxyhepta-1,3,5-triene
CID 141915045
4-(2-Methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene
CID 143089105
(4Z,6E)-4-nitroso-5-propoxynona-2,4,6-triene
CID 174364713
(17E)-17-(1-nitrosoethylidene)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15-diene
CID 11332048
(3E,5E)-5-methyl-6-nitro-4-propoxyhepta-1,3,5-triene
CID 141915046

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene?
The IUPAC name of 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene (CID 163923444) is 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene?
The canonical SMILES for 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene is CCOCCOC1=C(N=O)C(F)C=C(C)C=C1.
What is the InChIKey of 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene?
The InChIKey is RCKJVKIUCWSIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-16-6-7-17-11-5-4-9(2)8-10(13)12(11)14-15/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene?
2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene has a molecular weight of 241.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-7-fluoro-5-methyl-1-nitrosocyclohepta-1,3,5-triene is sourced from PubChem (CID 163923444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).