methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate

C8H9FO2 — CID 175844051

IUPACmethyl 3-fluorocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)=CCC1
InChIInChI=1S/C8H9FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h4-5H,2-3H2,1H3
InChIKeyMGXYQAQVAFXQDK-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.73
Rot. Bonds1

About methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate

methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 175844051) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluorocyclohexa-1,3-diene-1-carboxylate
PubChem CID175844051
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Namemethyl 3-fluorocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)=CCC1
InChIInChI=1S/C8H9FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h4-5H,2-3H2,1H3
InChIKeyMGXYQAQVAFXQDK-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 2-propylpent-2-enoate
CID 10241045
Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
Nocapyrone I
CID 71604595
6-But-2-en-2-yl-3-propylpyran-2-one
CID 78129752
Alpha,alpha-acariolide
CID 71370840
Ktovhzqmskzffi-uhfffaoysa-
CID 13262425
diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate
CID 11346510
Methyl benzo[a]heptalene-7-carboxylate
CID 639368
Methyl cyclohexa-1,3-diene-1-carboxylate
CID 12616847
ethyl (2E)-2-ethylidenepentanoate
CID 15142833
Propylpyranone
CID 19860913
Ethyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 85647805

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate (CID 175844051) is methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(F)=CCC1.
What is the InChIKey of methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is MGXYQAQVAFXQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate?
methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 156.16 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 175844051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).