6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid

C11H5ClFN3O2 — CID 168543829

IUPAC6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid
SMILESN#CC(C#N)=CNc1c(F)ccc(Cl)c1C(=O)O
InChIInChI=1S/C11H5ClFN3O2/c12-7-1-2-8(13)10(9(7)11(17)18)16-5-6(3-14)4-15/h1-2,5,16H,(H,17,18)
InChIKeyBZBZQTQWPIREBB-UHFFFAOYSA-N
MW265.63 g/mol
LogP2.52
Rot. Bonds3

About 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid

6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid (PubChem CID 168543829) has the molecular formula C11H5ClFN3O2 and a molecular weight of 265.63 g/mol. Its IUPAC name is 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid
PubChem CID168543829
Molecular FormulaC11H5ClFN3O2
Molecular Weight265.63 g/mol
Exact Mass265.01
IUPAC Name6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid
SMILESN#CC(C#N)=CNc1c(F)ccc(Cl)c1C(=O)O
InChIInChI=1S/C11H5ClFN3O2/c12-7-1-2-8(13)10(9(7)11(17)18)16-5-6(3-14)4-15/h1-2,5,16H,(H,17,18)
InChIKeyBZBZQTQWPIREBB-UHFFFAOYSA-N
XLogP2.52
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.63
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid?
The IUPAC name of 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid (CID 168543829) is 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid?
The canonical SMILES for 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid is N#CC(C#N)=CNc1c(F)ccc(Cl)c1C(=O)O.
What is the InChIKey of 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid?
The InChIKey is BZBZQTQWPIREBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClFN3O2/c12-7-1-2-8(13)10(9(7)11(17)18)16-5-6(3-14)4-15/h1-2,5,16H,(H,17,18).
What are the key properties of 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid?
6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid has a molecular weight of 265.63 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 168543829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).