2-cyano-3-(4-cyanophenyl)propanoic acid

C11H8N2O2 — CID 91646199

IUPAC2-cyano-3-(4-cyanophenyl)propanoic acid
SMILESN#Cc1ccc(CC(C#N)C(=O)O)cc1
InChIInChI=1S/C11H8N2O2/c12-6-9-3-1-8(2-4-9)5-10(7-13)11(14)15/h1-4,10H,5H2,(H,14,15)
InChIKeyDSECWSXVNFIMLO-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.33
Rot. Bonds3

About 2-cyano-3-(4-cyanophenyl)propanoic acid

2-cyano-3-(4-cyanophenyl)propanoic acid (PubChem CID 91646199) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 2-cyano-3-(4-cyanophenyl)propanoic acid.

Molecular Properties

Compound Name2-cyano-3-(4-cyanophenyl)propanoic acid
PubChem CID91646199
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name2-cyano-3-(4-cyanophenyl)propanoic acid
SMILESN#Cc1ccc(CC(C#N)C(=O)O)cc1
InChIInChI=1S/C11H8N2O2/c12-6-9-3-1-8(2-4-9)5-10(7-13)11(14)15/h1-4,10H,5H2,(H,14,15)
InChIKeyDSECWSXVNFIMLO-UHFFFAOYSA-N
XLogP1.33
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyano-3-phenylpropanoyl)benzonitrile
CID 59504813
3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid
CID 143613323
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
CID 21338609
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile
CID 175527432
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
4-(2-hydroxypropyl)benzonitrile
CID 66671297
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-cyanophenyl)propanoic acid?
The IUPAC name of 2-cyano-3-(4-cyanophenyl)propanoic acid (CID 91646199) is 2-cyano-3-(4-cyanophenyl)propanoic acid.
What is the SMILES notation for 2-cyano-3-(4-cyanophenyl)propanoic acid?
The canonical SMILES for 2-cyano-3-(4-cyanophenyl)propanoic acid is N#Cc1ccc(CC(C#N)C(=O)O)cc1.
What is the InChIKey of 2-cyano-3-(4-cyanophenyl)propanoic acid?
The InChIKey is DSECWSXVNFIMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c12-6-9-3-1-8(2-4-9)5-10(7-13)11(14)15/h1-4,10H,5H2,(H,14,15).
What are the key properties of 2-cyano-3-(4-cyanophenyl)propanoic acid?
2-cyano-3-(4-cyanophenyl)propanoic acid has a molecular weight of 200.20 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-cyanophenyl)propanoic acid is sourced from PubChem (CID 91646199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).