3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile

C11H8N2O2 — CID 118486651

IUPAC3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc2c(O)cccc2[nH]1
InChIInChI=1S/C11H8N2O2/c12-5-4-11(15)9-6-7-8(13-9)2-1-3-10(7)14/h1-3,6,13-14H,4H2
InChIKeyRWFOBQIZKHQLMR-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.97
Rot. Bonds2

About 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile

3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile (PubChem CID 118486651) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile
PubChem CID118486651
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc2c(O)cccc2[nH]1
InChIInChI=1S/C11H8N2O2/c12-5-4-11(15)9-6-7-8(13-9)2-1-3-10(7)14/h1-3,6,13-14H,4H2
InChIKeyRWFOBQIZKHQLMR-UHFFFAOYSA-N
XLogP1.97
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile (CID 118486651) is 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile is N#CCC(=O)c1cc2c(O)cccc2[nH]1.
What is the InChIKey of 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile?
The InChIKey is RWFOBQIZKHQLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c12-5-4-11(15)9-6-7-8(13-9)2-1-3-10(7)14/h1-3,6,13-14H,4H2.
What are the key properties of 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile?
3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile has a molecular weight of 200.20 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1H-indol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 118486651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).