2-cyano-3,3-diphenylpropanoic acid

C16H13NO2 — CID 15246893

IUPAC2-cyano-3,3-diphenylpropanoic acid
SMILESN#CC(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,(H,18,19)
InChIKeyZRWYNFMELXNSCF-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.04
Rot. Bonds4

About 2-cyano-3,3-diphenylpropanoic acid

2-cyano-3,3-diphenylpropanoic acid (PubChem CID 15246893) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-cyano-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name2-cyano-3,3-diphenylpropanoic acid
PubChem CID15246893
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name2-cyano-3,3-diphenylpropanoic acid
SMILESN#CC(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,(H,18,19)
InChIKeyZRWYNFMELXNSCF-UHFFFAOYSA-N
XLogP3.04
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-3-phenylbutanedioic acid
CID 24998756
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
(2S,3S)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid
CID 129385383
(2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid
CID 129385384
3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid
CID 15014724
2-cyano-3,3-dinaphthalen-1-ylpropanoic acid
CID 23634628
3-(4-anilinophenyl)-2,3-dicyanopropanoic acid
CID 18950202
2-benzoyl-3-chloro-3-phenylpropanenitrile
CID 135049757
2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile
CID 15649907
(2S)-2-fluoro-2-phenylacetic acid
CID 7003723
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-diphenylpropanoic acid?
The IUPAC name of 2-cyano-3,3-diphenylpropanoic acid (CID 15246893) is 2-cyano-3,3-diphenylpropanoic acid.
What is the SMILES notation for 2-cyano-3,3-diphenylpropanoic acid?
The canonical SMILES for 2-cyano-3,3-diphenylpropanoic acid is N#CC(C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-cyano-3,3-diphenylpropanoic acid?
The InChIKey is ZRWYNFMELXNSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,(H,18,19).
What are the key properties of 2-cyano-3,3-diphenylpropanoic acid?
2-cyano-3,3-diphenylpropanoic acid has a molecular weight of 251.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-diphenylpropanoic acid is sourced from PubChem (CID 15246893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).