2-cyano-3-phenylbutanedioic acid

C11H9NO4 — CID 24998756

IUPAC2-cyano-3-phenylbutanedioic acid
SMILESN#CC(C(=O)O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H9NO4/c12-6-8(10(13)14)9(11(15)16)7-4-2-1-3-5-7/h1-5,8-9H,(H,13,14)(H,15,16)
InChIKeyWCGVZNUGPQQRMQ-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.08
Rot. Bonds4

About 2-cyano-3-phenylbutanedioic acid

2-cyano-3-phenylbutanedioic acid (PubChem CID 24998756) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-cyano-3-phenylbutanedioic acid.

Molecular Properties

Compound Name2-cyano-3-phenylbutanedioic acid
PubChem CID24998756
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-cyano-3-phenylbutanedioic acid
SMILESN#CC(C(=O)O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H9NO4/c12-6-8(10(13)14)9(11(15)16)7-4-2-1-3-5-7/h1-5,8-9H,(H,13,14)(H,15,16)
InChIKeyWCGVZNUGPQQRMQ-UHFFFAOYSA-N
XLogP1.08
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-3,3-diphenylpropanoic acid
CID 15246893
3-(4-anilinophenyl)-2,3-dicyanopropanoic acid
CID 18950202
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-bromo-3-phenylbutanedioic acid
CID 18967008
2-benzoyl-3-chloro-3-phenylpropanenitrile
CID 135049757
2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile
CID 15649907
2-phenyl-3-sulfanylbutanoic acid
CID 22460484
(2R,3S)-5-oxo-2,3-diphenylpentanoic acid
CID 162406136
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
4-methyl-2,3-diphenylpentanoic acid
CID 13280236
2-cyano-3,3-dinaphthalen-1-ylpropanoic acid
CID 23634628

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-phenylbutanedioic acid?
The IUPAC name of 2-cyano-3-phenylbutanedioic acid (CID 24998756) is 2-cyano-3-phenylbutanedioic acid.
What is the SMILES notation for 2-cyano-3-phenylbutanedioic acid?
The canonical SMILES for 2-cyano-3-phenylbutanedioic acid is N#CC(C(=O)O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-cyano-3-phenylbutanedioic acid?
The InChIKey is WCGVZNUGPQQRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c12-6-8(10(13)14)9(11(15)16)7-4-2-1-3-5-7/h1-5,8-9H,(H,13,14)(H,15,16).
What are the key properties of 2-cyano-3-phenylbutanedioic acid?
2-cyano-3-phenylbutanedioic acid has a molecular weight of 219.20 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-phenylbutanedioic acid is sourced from PubChem (CID 24998756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).