methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate

C9H8FNO2 — CID 170707878

IUPACmethyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(C#N)CC(F)C=C1
InChIInChI=1S/C9H8FNO2/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-3,7H,4H2,1H3
InChIKeyPXNJWKWXIRZULG-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.28
Rot. Bonds1

About methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate

methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate (PubChem CID 170707878) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate
PubChem CID170707878
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Namemethyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(C#N)CC(F)C=C1
InChIInChI=1S/C9H8FNO2/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-3,7H,4H2,1H3
InChIKeyPXNJWKWXIRZULG-UHFFFAOYSA-N
XLogP1.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate (CID 170707878) is methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(C#N)CC(F)C=C1.
What is the InChIKey of methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is PXNJWKWXIRZULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-3,7H,4H2,1H3.
What are the key properties of methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate?
methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 181.17 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-fluorocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 170707878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).