methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate

C11H7FN2O2 — CID 146625013

IUPACmethyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate
SMILESCOC(=O)C(C#N)c1cccc(F)c1C#N
InChIInChI=1S/C11H7FN2O2/c1-16-11(15)9(6-14)7-3-2-4-10(12)8(7)5-13/h2-4,9H,1H3
InChIKeyBRVJKKTZXZYDGY-UHFFFAOYSA-N
MW218.19 g/mol
LogP1.48
Rot. Bonds2

About methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate

methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate (PubChem CID 146625013) has the molecular formula C11H7FN2O2 and a molecular weight of 218.19 g/mol. Its IUPAC name is methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate
PubChem CID146625013
Molecular FormulaC11H7FN2O2
Molecular Weight218.19 g/mol
Exact Mass218.05
IUPAC Namemethyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate
SMILESCOC(=O)C(C#N)c1cccc(F)c1C#N
InChIInChI=1S/C11H7FN2O2/c1-16-11(15)9(6-14)7-3-2-4-10(12)8(7)5-13/h2-4,9H,1H3
InChIKeyBRVJKKTZXZYDGY-UHFFFAOYSA-N
XLogP1.48
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-fluoro-6-propan-2-ylbenzonitrile
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methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
2-(1-cyanopropyl)-6-fluorobenzonitrile
CID 130134605
methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate
CID 54303231
tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane
CID 177062832
2-amino-N-(2-cyano-3-fluorophenyl)-3-methoxypropanamide
CID 81081464
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
2-[(1R)-1-aminoprop-2-enyl]-6-fluorobenzonitrile
CID 55274364

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate?
The IUPAC name of methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate (CID 146625013) is methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate?
The canonical SMILES for methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate is COC(=O)C(C#N)c1cccc(F)c1C#N.
What is the InChIKey of methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate?
The InChIKey is BRVJKKTZXZYDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2/c1-16-11(15)9(6-14)7-3-2-4-10(12)8(7)5-13/h2-4,9H,1H3.
What are the key properties of methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate?
methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate has a molecular weight of 218.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate is sourced from PubChem (CID 146625013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).