ethyl 3-cyano-2-fluoro-4-iodobenzoate

C10H7FINO2 — CID 131532626

IUPACethyl 3-cyano-2-fluoro-4-iodobenzoate
SMILESCCOC(=O)c1ccc(I)c(C#N)c1F
InChIInChI=1S/C10H7FINO2/c1-2-15-10(14)6-3-4-8(12)7(5-13)9(6)11/h3-4H,2H2,1H3
InChIKeyBURSFLNIQFEHDG-UHFFFAOYSA-N
MW319.07 g/mol
LogP2.48
Rot. Bonds2

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

ethyl 3-cyano-2-fluoro-4-iodobenzoate (PubChem CID 131532626) has the molecular formula C10H7FINO2 and a molecular weight of 319.07 g/mol. Its IUPAC name is ethyl 3-cyano-2-fluoro-4-iodobenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-fluoro-4-iodobenzoate
PubChem CID131532626
Molecular FormulaC10H7FINO2
Molecular Weight319.07 g/mol
Exact Mass318.95
IUPAC Nameethyl 3-cyano-2-fluoro-4-iodobenzoate
SMILESCCOC(=O)c1ccc(I)c(C#N)c1F
InChIInChI=1S/C10H7FINO2/c1-2-15-10(14)6-3-4-8(12)7(5-13)9(6)11/h3-4H,2H2,1H3
InChIKeyBURSFLNIQFEHDG-UHFFFAOYSA-N
XLogP2.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.07
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
3-cyano-2-fluoro-4-iodobenzoic acid
CID 130776628
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 134641722
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 2-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 5-cyano-3-fluoro-2-iodobenzoate
CID 131531973

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-fluoro-4-iodobenzoate?
The IUPAC name of ethyl 3-cyano-2-fluoro-4-iodobenzoate (CID 131532626) is ethyl 3-cyano-2-fluoro-4-iodobenzoate.
What is the SMILES notation for ethyl 3-cyano-2-fluoro-4-iodobenzoate?
The canonical SMILES for ethyl 3-cyano-2-fluoro-4-iodobenzoate is CCOC(=O)c1ccc(I)c(C#N)c1F.
What is the InChIKey of ethyl 3-cyano-2-fluoro-4-iodobenzoate?
The InChIKey is BURSFLNIQFEHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FINO2/c1-2-15-10(14)6-3-4-8(12)7(5-13)9(6)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-fluoro-4-iodobenzoate?
ethyl 3-cyano-2-fluoro-4-iodobenzoate has a molecular weight of 319.07 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-fluoro-4-iodobenzoate is sourced from PubChem (CID 131532626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).