4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile

C12H10N2O4 — CID 171901747

IUPAC4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C12H10N2O4/c13-4-3-9(15)10(16)6-1-2-7-8(5-6)14-12(18)11(7)17/h1-2,5,9-10,15-16H,3H2,(H,14,17,18)
InChIKeyBUTMUPSDNHHXQV-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.13
Rot. Bonds3

About 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile

4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile (PubChem CID 171901747) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile
PubChem CID171901747
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C12H10N2O4/c13-4-3-9(15)10(16)6-1-2-7-8(5-6)14-12(18)11(7)17/h1-2,5,9-10,15-16H,3H2,(H,14,17,18)
InChIKeyBUTMUPSDNHHXQV-UHFFFAOYSA-N
XLogP0.13
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile
CID 171901199
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901136
3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
CID 43586421
3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile
CID 79335888
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900883
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
4-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 171901062
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile (CID 171901747) is 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc2c(c1)NC(=O)C2=O.
What is the InChIKey of 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile?
The InChIKey is BUTMUPSDNHHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-4-3-9(15)10(16)6-1-2-7-8(5-6)14-12(18)11(7)17/h1-2,5,9-10,15-16H,3H2,(H,14,17,18).
What are the key properties of 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile?
4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile has a molecular weight of 246.22 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).