5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid

C15H10N2O3 — CID 82140937

IUPAC5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid
SMILESN#Cc1cccc(CC(C#N)c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C15H10N2O3/c16-8-11-3-1-2-10(6-11)7-12(9-17)13-4-5-14(20-13)15(18)19/h1-6,12H,7H2,(H,18,19)
InChIKeyGRTROUUMEZHHJM-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.70
Rot. Bonds4

About 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid

5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid (PubChem CID 82140937) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid
PubChem CID82140937
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid
SMILESN#Cc1cccc(CC(C#N)c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C15H10N2O3/c16-8-11-3-1-2-10(6-11)7-12(9-17)13-4-5-14(20-13)15(18)19/h1-6,12H,7H2,(H,18,19)
InChIKeyGRTROUUMEZHHJM-UHFFFAOYSA-N
XLogP2.70
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630
5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140698
5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 82141341
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid
CID 82140551
3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile
CID 82140928
3-(2-methylpropyl)benzonitrile
CID 19024755
methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
CID 103240174
(3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate
CID 7009828
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(3-cyanophenyl)-2-naphthalen-1-ylpropanoic acid
CID 82140892

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid (CID 82140937) is 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid is N#Cc1cccc(CC(C#N)c2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid?
The InChIKey is GRTROUUMEZHHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c16-8-11-3-1-2-10(6-11)7-12(9-17)13-4-5-14(20-13)15(18)19/h1-6,12H,7H2,(H,18,19).
What are the key properties of 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid?
5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 82140937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).