ethyl 2-cyano-3-fluoro-4-formylbenzoate

C11H8FNO3 — CID 134643619

IUPACethyl 2-cyano-3-fluoro-4-formylbenzoate
SMILESCCOC(=O)c1ccc(C=O)c(F)c1C#N
InChIInChI=1S/C11H8FNO3/c1-2-16-11(15)8-4-3-7(6-14)10(12)9(8)5-13/h3-4,6H,2H2,1H3
InChIKeySDKBZBXXOQXGHM-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.69
Rot. Bonds3

About ethyl 2-cyano-3-fluoro-4-formylbenzoate

ethyl 2-cyano-3-fluoro-4-formylbenzoate (PubChem CID 134643619) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is ethyl 2-cyano-3-fluoro-4-formylbenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-fluoro-4-formylbenzoate
PubChem CID134643619
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Nameethyl 2-cyano-3-fluoro-4-formylbenzoate
SMILESCCOC(=O)c1ccc(C=O)c(F)c1C#N
InChIInChI=1S/C11H8FNO3/c1-2-16-11(15)8-4-3-7(6-14)10(12)9(8)5-13/h3-4,6H,2H2,1H3
InChIKeySDKBZBXXOQXGHM-UHFFFAOYSA-N
XLogP1.69
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-2-cyano-4-formylbenzoate
CID 134651736
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
2-fluoro-3,6-diformylbenzonitrile
CID 171011652
ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
CID 134643532
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-fluoro-4-formylbenzoate?
The IUPAC name of ethyl 2-cyano-3-fluoro-4-formylbenzoate (CID 134643619) is ethyl 2-cyano-3-fluoro-4-formylbenzoate.
What is the SMILES notation for ethyl 2-cyano-3-fluoro-4-formylbenzoate?
The canonical SMILES for ethyl 2-cyano-3-fluoro-4-formylbenzoate is CCOC(=O)c1ccc(C=O)c(F)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-fluoro-4-formylbenzoate?
The InChIKey is SDKBZBXXOQXGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c1-2-16-11(15)8-4-3-7(6-14)10(12)9(8)5-13/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-fluoro-4-formylbenzoate?
ethyl 2-cyano-3-fluoro-4-formylbenzoate has a molecular weight of 221.19 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-fluoro-4-formylbenzoate is sourced from PubChem (CID 134643619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).