5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C8H9FO2 — CID 155780951

IUPAC5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(F)C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H9FO2/c1-8(9)4-2-3-6(5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyNYBOGROBGJYNAV-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.69
Rot. Bonds1

About 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid

5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 155780951) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID155780951
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(F)C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H9FO2/c1-8(9)4-2-3-6(5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyNYBOGROBGJYNAV-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 155780951) is 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1(F)C=CC=C(C(=O)O)C1.
What is the InChIKey of 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is NYBOGROBGJYNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-8(9)4-2-3-6(5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 156.16 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 155780951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).