2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid

C10H2F4INO2 — CID 89486583

IUPAC2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid
SMILESN#CC(=Cc1c(F)c(F)c(I)c(F)c1F)C(=O)O
InChIInChI=1S/C10H2F4INO2/c11-5-4(1-3(2-16)10(17)18)6(12)8(14)9(15)7(5)13/h1H,(H,17,18)
InChIKeyOVGWVXNKSKGIKK-UHFFFAOYSA-N
MW371.03 g/mol
LogP2.84
Rot. Bonds2

About 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid

2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid (PubChem CID 89486583) has the molecular formula C10H2F4INO2 and a molecular weight of 371.03 g/mol. Its IUPAC name is 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid
PubChem CID89486583
Molecular FormulaC10H2F4INO2
Molecular Weight371.03 g/mol
Exact Mass370.91
IUPAC Name2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid
SMILESN#CC(=Cc1c(F)c(F)c(I)c(F)c1F)C(=O)O
InChIInChI=1S/C10H2F4INO2/c11-5-4(1-3(2-16)10(17)18)6(12)8(14)9(15)7(5)13/h1H,(H,17,18)
InChIKeyOVGWVXNKSKGIKK-UHFFFAOYSA-N
XLogP2.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.03
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid (CID 89486583) is 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid is N#CC(=Cc1c(F)c(F)c(I)c(F)c1F)C(=O)O.
What is the InChIKey of 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid?
The InChIKey is OVGWVXNKSKGIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F4INO2/c11-5-4(1-3(2-16)10(17)18)6(12)8(14)9(15)7(5)13/h1H,(H,17,18).
What are the key properties of 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid?
2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid has a molecular weight of 371.03 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,3,5,6-tetrafluoro-4-iodophenyl)prop-2-enoic acid is sourced from PubChem (CID 89486583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).