6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

C8H9FO3 — CID 90424136

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

About 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 90424136) has the molecular formula C8H9FO3 and a molecular weight of 172.15 g/mol. Its IUPAC name is 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID90424136
Molecular FormulaC8H9FO3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Name6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(F)C=CC=CC1C(=O)O
InChIInChI=1S/C8H9FO3/c1-12-8(9)5-3-2-4-6(8)7(10)11/h2-6H,1H3,(H,10,11)
InChIKeyYLRRNQNSVFYEPS-UHFFFAOYSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
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 ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 90424136) is 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is COC1(F)C=CC=CC1C(=O)O.
What is the InChIKey of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YLRRNQNSVFYEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3/c1-12-8(9)5-3-2-4-6(8)7(10)11/h2-6H,1H3,(H,10,11).
What are the key properties of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 172.15 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 90424136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).