methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate

C8H9FO3 — CID 58566474

IUPACmethyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(O)C(F)C=C1
InChIInChI=1S/C8H9FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,6-7,10H,1H3
InChIKeyHIXJREWKRBLUAJ-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.35
Rot. Bonds1

About methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate

methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 58566474) has the molecular formula C8H9FO3 and a molecular weight of 172.15 g/mol. Its IUPAC name is methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
PubChem CID58566474
Molecular FormulaC8H9FO3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Namemethyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(O)C(F)C=C1
InChIInChI=1S/C8H9FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,6-7,10H,1H3
InChIKeyHIXJREWKRBLUAJ-UHFFFAOYSA-N
XLogP0.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(hydroxymethyl)cyclopenta-1,4-diene-1-carboxylate
CID 130129749
methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 91354029
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
methyl 3-formyl-5-methylcyclohepta-1,3,6-triene-1-carboxylate
CID 123984218
methyl 2-chloro-1,2-dihydropyridine-5-carboxylate
CID 138482360
4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 11230440
methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
CID 123256683
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
CID 134945864
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate (CID 58566474) is methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(O)C(F)C=C1.
What is the InChIKey of methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is HIXJREWKRBLUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,6-7,10H,1H3.
What are the key properties of methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate?
methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 172.15 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 58566474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).