2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid

C15H7ClN2O3 — CID 685152

IUPAC2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C15H7ClN2O3/c16-13-3-1-10(6-12(13)15(19)20)14-4-2-11(21-14)5-9(7-17)8-18/h1-6H,(H,19,20)
InChIKeyFTWFGNUKZGEOKC-UHFFFAOYSA-N
MW298.69 g/mol
LogP3.73
Rot. Bonds3

About 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid

2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid (PubChem CID 685152) has the molecular formula C15H7ClN2O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid
PubChem CID685152
Molecular FormulaC15H7ClN2O3
Molecular Weight298.69 g/mol
Exact Mass298.01
IUPAC Name2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C15H7ClN2O3/c16-13-3-1-10(6-12(13)15(19)20)14-4-2-11(21-14)5-9(7-17)8-18/h1-6H,(H,19,20)
InChIKeyFTWFGNUKZGEOKC-UHFFFAOYSA-N
XLogP3.73
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid (CID 685152) is 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid is N#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.
What is the InChIKey of 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid?
The InChIKey is FTWFGNUKZGEOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClN2O3/c16-13-3-1-10(6-12(13)15(19)20)14-4-2-11(21-14)5-9(7-17)8-18/h1-6H,(H,19,20).
What are the key properties of 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid?
2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid has a molecular weight of 298.69 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 685152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).