6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

C8H9FO3 — CID 22217433

IUPAC6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(F)C=C(O)C=CC1C=O
InChIInChI=1S/C8H9FO3/c1-12-8(9)4-7(11)3-2-6(8)5-10/h2-6,11H,1H3
InChIKeyROZXZMTUIOGBBL-UHFFFAOYSA-N
MW172.15 g/mol
LogP1.13
Rot. Bonds2

About 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 22217433) has the molecular formula C8H9FO3 and a molecular weight of 172.15 g/mol. Its IUPAC name is 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID22217433
Molecular FormulaC8H9FO3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Name6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(F)C=C(O)C=CC1C=O
InChIInChI=1S/C8H9FO3/c1-12-8(9)4-7(11)3-2-6(8)5-10/h2-6,11H,1H3
InChIKeyROZXZMTUIOGBBL-UHFFFAOYSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 51.13
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 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 22217433) is 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1(F)C=C(O)C=CC1C=O.
What is the InChIKey of 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is ROZXZMTUIOGBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3/c1-12-8(9)4-7(11)3-2-6(8)5-10/h2-6,11H,1H3.
What are the key properties of 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 172.15 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 22217433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).