2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid

C13H11NO7 — CID 150780403

IUPAC2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid
SMILESN#CC(O)(C(=O)O)C(O)(CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H11NO7/c14-7-13(21,11(18)19)12(20,10(16)17)6-9(15)8-4-2-1-3-5-8/h1-5,20-21H,6H2,(H,16,17)(H,18,19)
InChIKeyKBTAWPBPTLFJPM-UHFFFAOYSA-N
MW293.23 g/mol
LogP-0.59
Rot. Bonds6

About 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid

2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid (PubChem CID 150780403) has the molecular formula C13H11NO7 and a molecular weight of 293.23 g/mol. Its IUPAC name is 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid.

Molecular Properties

Compound Name2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid
PubChem CID150780403
Molecular FormulaC13H11NO7
Molecular Weight293.23 g/mol
Exact Mass293.05
IUPAC Name2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid
SMILESN#CC(O)(C(=O)O)C(O)(CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H11NO7/c14-7-13(21,11(18)19)12(20,10(16)17)6-9(15)8-4-2-1-3-5-8/h1-5,20-21H,6H2,(H,16,17)(H,18,19)
InChIKeyKBTAWPBPTLFJPM-UHFFFAOYSA-N
XLogP-0.59
TPSA155.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid
CID 150599938
(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile
CID 102346250
CID 88763605
CID 88763605
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
4-hydroxy-6-oxo-4-phenacyl-6-phenylhexanoic acid
CID 175403925
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
(2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile
CID 135070690
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid?
The IUPAC name of 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid (CID 150780403) is 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid.
What is the SMILES notation for 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid?
The canonical SMILES for 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid is N#CC(O)(C(=O)O)C(O)(CC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid?
The InChIKey is KBTAWPBPTLFJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO7/c14-7-13(21,11(18)19)12(20,10(16)17)6-9(15)8-4-2-1-3-5-8/h1-5,20-21H,6H2,(H,16,17)(H,18,19).
What are the key properties of 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid?
2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid has a molecular weight of 293.23 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid is sourced from PubChem (CID 150780403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).