methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate

C9H9FO3 — CID 174331535

IUPACmethyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(F)CCC=C1C=O
InChIInChI=1S/C9H9FO3/c1-13-9(12)8-6(5-11)3-2-4-7(8)10/h3,5H,2,4H2,1H3
InChIKeyWYBRJNYIVIORCN-UHFFFAOYSA-N
MW184.17 g/mol
LogP1.30
Rot. Bonds2

About methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate

methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 174331535) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate
PubChem CID174331535
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Namemethyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(F)CCC=C1C=O
InChIInChI=1S/C9H9FO3/c1-13-9(12)8-6(5-11)3-2-4-7(8)10/h3,5H,2,4H2,1H3
InChIKeyWYBRJNYIVIORCN-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid
CID 174331541
dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
CID 12842808
methyl 2-fluoro-5-methoxy-3,4-dihydronaphthalene-1-carboxylate
CID 102446417
methyl 3-methylcyclohexa-1,3-diene-1-carboxylate
CID 12533909
methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate
CID 138528442
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl cyclododecene-1-carboxylate
CID 54564642
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate
CID 163597275
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
methyl 2-fluoro-6-formyl-4-methylbenzoate
CID 171011352

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate (CID 174331535) is methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(F)CCC=C1C=O.
What is the InChIKey of methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is WYBRJNYIVIORCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3/c1-13-9(12)8-6(5-11)3-2-4-7(8)10/h3,5H,2,4H2,1H3.
What are the key properties of methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate?
methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 184.17 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 174331535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).