ethyl 2-cyano-4-fluoro-5-methylbenzoate

C11H10FNO2 — CID 172648981

IUPACethyl 2-cyano-4-fluoro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(F)cc1C#N
InChIInChI=1S/C11H10FNO2/c1-3-15-11(14)9-4-7(2)10(12)5-8(9)6-13/h4-5H,3H2,1-2H3
InChIKeyHVHKDOUIPTZIAR-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.18
Rot. Bonds2

About ethyl 2-cyano-4-fluoro-5-methylbenzoate

ethyl 2-cyano-4-fluoro-5-methylbenzoate (PubChem CID 172648981) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is ethyl 2-cyano-4-fluoro-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-fluoro-5-methylbenzoate
PubChem CID172648981
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Nameethyl 2-cyano-4-fluoro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(F)cc1C#N
InChIInChI=1S/C11H10FNO2/c1-3-15-11(14)9-4-7(2)10(12)5-8(9)6-13/h4-5H,3H2,1-2H3
InChIKeyHVHKDOUIPTZIAR-UHFFFAOYSA-N
XLogP2.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 4-cyano-6-fluoropyridine-3-carboxylate
CID 130863255
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-fluoro-5-methylbenzoate?
The IUPAC name of ethyl 2-cyano-4-fluoro-5-methylbenzoate (CID 172648981) is ethyl 2-cyano-4-fluoro-5-methylbenzoate.
What is the SMILES notation for ethyl 2-cyano-4-fluoro-5-methylbenzoate?
The canonical SMILES for ethyl 2-cyano-4-fluoro-5-methylbenzoate is CCOC(=O)c1cc(C)c(F)cc1C#N.
What is the InChIKey of ethyl 2-cyano-4-fluoro-5-methylbenzoate?
The InChIKey is HVHKDOUIPTZIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-3-15-11(14)9-4-7(2)10(12)5-8(9)6-13/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-4-fluoro-5-methylbenzoate?
ethyl 2-cyano-4-fluoro-5-methylbenzoate has a molecular weight of 207.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-fluoro-5-methylbenzoate is sourced from PubChem (CID 172648981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).