5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid

C15H10N2O3 — CID 82140551

IUPAC5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid
SMILESN#Cc1ccc(C(C#N)Cc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H10N2O3/c16-8-10-1-3-11(4-2-10)12(9-17)7-13-5-6-14(20-13)15(18)19/h1-6,12H,7H2,(H,18,19)
InChIKeyIKUJJEKDVBGBJK-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.70
Rot. Bonds4

About 5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid

5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid (PubChem CID 82140551) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid
PubChem CID82140551
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid
SMILESN#Cc1ccc(C(C#N)Cc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H10N2O3/c16-8-10-1-3-11(4-2-10)12(9-17)7-13-5-6-14(20-13)15(18)19/h1-6,12H,7H2,(H,18,19)
InChIKeyIKUJJEKDVBGBJK-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-(4-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140089
5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid
CID 82140937
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
4-(1-cyano-3-phenylpropyl)benzonitrile
CID 82137801
2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid
CID 118899746
5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140128
5-[3-amino-2-(4-fluorophenyl)propyl]furan-2-carboxylic acid
CID 82140567
5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid
CID 82140564

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid (CID 82140551) is 5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid is N#Cc1ccc(C(C#N)Cc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid?
The InChIKey is IKUJJEKDVBGBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c16-8-10-1-3-11(4-2-10)12(9-17)7-13-5-6-14(20-13)15(18)19/h1-6,12H,7H2,(H,18,19).
What are the key properties of 5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid?
5-[2-cyano-2-(4-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-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 82140551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).