3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile

C12H12N2O3 — CID 171901199

IUPAC3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile
SMILESN#CCC(O)C(O)c1ccc2c(c1)NC(=O)C2
InChIInChI=1S/C12H12N2O3/c13-4-3-10(15)12(17)8-2-1-7-6-11(16)14-9(7)5-8/h1-2,5,10,12,15,17H,3,6H2,(H,14,16)
InChIKeyUICIRZCCBJGDKU-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.49
Rot. Bonds3

About 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile

3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile (PubChem CID 171901199) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile
PubChem CID171901199
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile
SMILESN#CCC(O)C(O)c1ccc2c(c1)NC(=O)C2
InChIInChI=1S/C12H12N2O3/c13-4-3-10(15)12(17)8-2-1-7-6-11(16)14-9(7)5-8/h1-2,5,10,12,15,17H,3,6H2,(H,14,16)
InChIKeyUICIRZCCBJGDKU-UHFFFAOYSA-N
XLogP0.49
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile
CID 171901747
4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901136
methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
CID 171895821
N-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]acetamide
CID 170830289
N,N-bis(cyanomethyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711862
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
5-(1-hydroxy-2-phenylbutyl)-1,3-dihydroindol-2-one
CID 61088892
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
4-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 171901062
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile (CID 171901199) is 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile is N#CCC(O)C(O)c1ccc2c(c1)NC(=O)C2.
What is the InChIKey of 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile?
The InChIKey is UICIRZCCBJGDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-4-3-10(15)12(17)8-2-1-7-6-11(16)14-9(7)5-8/h1-2,5,10,12,15,17H,3,6H2,(H,14,16).
What are the key properties of 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile?
3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile has a molecular weight of 232.24 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile is sourced from PubChem (CID 171901199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).