7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde

C9H9FO3 — CID 143712675

IUPAC7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCOC1=C(O)C=C(F)C(C=O)=CC1
InChIInChI=1S/C9H9FO3/c1-13-9-3-2-6(5-11)7(10)4-8(9)12/h2,4-5,12H,3H2,1H3
InChIKeyAOEJPMGGSQJVQK-UHFFFAOYSA-N
MW184.17 g/mol
LogP1.78
Rot. Bonds2

About 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde

7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 143712675) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID143712675
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Name7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCOC1=C(O)C=C(F)C(C=O)=CC1
InChIInChI=1S/C9H9FO3/c1-13-9-3-2-6(5-11)7(10)4-8(9)12/h2,4-5,12H,3H2,1H3
InChIKeyAOEJPMGGSQJVQK-UHFFFAOYSA-N
XLogP1.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde (CID 143712675) is 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde is COC1=C(O)C=C(F)C(C=O)=CC1.
What is the InChIKey of 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is AOEJPMGGSQJVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3/c1-13-9-3-2-6(5-11)7(10)4-8(9)12/h2,4-5,12H,3H2,1H3.
What are the key properties of 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde?
7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 184.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-hydroxy-4-methoxycyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 143712675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).