methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate

C9H10F2O2 — CID 11298401

IUPACmethyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)C1C2CC(F)=C(F)CC21
InChIInChI=1S/C9H10F2O2/c1-13-9(12)8-4-2-6(10)7(11)3-5(4)8/h4-5,8H,2-3H2,1H3
InChIKeyZTBDIVBZYLEEMR-UHFFFAOYSA-N
MW188.17 g/mol
LogP1.97
Rot. Bonds1

About methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate

methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate (PubChem CID 11298401) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate
PubChem CID11298401
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Namemethyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)C1C2CC(F)=C(F)CC21
InChIInChI=1S/C9H10F2O2/c1-13-9(12)8-4-2-6(10)7(11)3-5(4)8/h4-5,8H,2-3H2,1H3
InChIKeyZTBDIVBZYLEEMR-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate?
The IUPAC name of methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate (CID 11298401) is methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate.
What is the SMILES notation for methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate?
The canonical SMILES for methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate is COC(=O)C1C2CC(F)=C(F)CC21.
What is the InChIKey of methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate?
The InChIKey is ZTBDIVBZYLEEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2/c1-13-9(12)8-4-2-6(10)7(11)3-5(4)8/h4-5,8H,2-3H2,1H3.
What are the key properties of methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate?
methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate has a molecular weight of 188.17 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate is sourced from PubChem (CID 11298401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).