methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate

C13H12FNO3 — CID 167963283

IUPACmethyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2c(F)cccc2C#N)CC1
InChIInChI=1S/C13H12FNO3/c1-17-12(16)13(5-6-13)8-18-11-9(7-15)3-2-4-10(11)14/h2-4H,5-6,8H2,1H3
InChIKeyLNQUVXXOJNRCGX-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.03
Rot. Bonds4

About methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate

methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate (PubChem CID 167963283) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate
PubChem CID167963283
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Namemethyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2c(F)cccc2C#N)CC1
InChIInChI=1S/C13H12FNO3/c1-17-12(16)13(5-6-13)8-18-11-9(7-15)3-2-4-10(11)14/h2-4H,5-6,8H2,1H3
InChIKeyLNQUVXXOJNRCGX-UHFFFAOYSA-N
XLogP2.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate (CID 167963283) is methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate is COC(=O)C1(COc2c(F)cccc2C#N)CC1.
What is the InChIKey of methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate?
The InChIKey is LNQUVXXOJNRCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-17-12(16)13(5-6-13)8-18-11-9(7-15)3-2-4-10(11)14/h2-4H,5-6,8H2,1H3.
What are the key properties of methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate?
methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167963283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).