(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid

C10H5ClFNO2 — CID 6049202

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C10H5ClFNO2/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,(H,14,15)/b6-4+
InChIKeyGVSQWRAAGCVKJI-GQCTYLIASA-N
MW225.61 g/mol
LogP2.47
Rot. Bonds2

About (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid

(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid (PubChem CID 6049202) has the molecular formula C10H5ClFNO2 and a molecular weight of 225.61 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid
PubChem CID6049202
Molecular FormulaC10H5ClFNO2
Molecular Weight225.61 g/mol
Exact Mass225.00
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C10H5ClFNO2/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,(H,14,15)/b6-4+
InChIKeyGVSQWRAAGCVKJI-GQCTYLIASA-N
XLogP2.47
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.61
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid (CID 6049202) is (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid is N#C/C(=C\c1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid?
The InChIKey is GVSQWRAAGCVKJI-GQCTYLIASA-N. The full InChI is InChI=1S/C10H5ClFNO2/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,(H,14,15)/b6-4+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid?
(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid has a molecular weight of 225.61 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 6049202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).