3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile

C12H10N2O2 — CID 134968069

IUPAC3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile
SMILESN#CCCN1C(=O)C2(CO2)c2ccccc21
InChIInChI=1S/C12H10N2O2/c13-6-3-7-14-10-5-2-1-4-9(10)12(8-16-12)11(14)15/h1-2,4-5H,3,7-8H2
InChIKeyNADXBGUJRXKDAU-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.17
Rot. Bonds2

About 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile

3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile (PubChem CID 134968069) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile
PubChem CID134968069
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile
SMILESN#CCCN1C(=O)C2(CO2)c2ccccc21
InChIInChI=1S/C12H10N2O2/c13-6-3-7-14-10-5-2-1-4-9(10)12(8-16-12)11(14)15/h1-2,4-5H,3,7-8H2
InChIKeyNADXBGUJRXKDAU-UHFFFAOYSA-N
XLogP1.17
TPSA56.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(2'-Oxospiro[[1,3]dioxolane-2,3'-indolin]-1'-yl)propanenitrile
CID 600599
1-methyl-2-oxo-3-(2-oxopropyl)-2,3-dihydro-1H-indol-3-yl acetate
CID 3132850
(5'-methyl-2'-oxospiro[1,3-dioxane-2,3'-indol]-1'(2'H)-yl)acetonitrile
CID 16456966
1'-(2-Methylallyl)spiro[[1,3]dioxolane-2,3'-indolin]-2'-one
CID 691241
1'-Allylspiro[[1,3]dioxane-2,3'-indolin]-2'-one
CID 2991603
Indol-2(3H)-one, 3,3-ethylenedioxy-1-methyl-
CID 600949
1'-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 18889388
1,2-Dihydrospiro[indole-3,2'-oxiran]-2-one
CID 15187162
Yhaqqfnsezllpm-uhfffaoysa-
CID 10955426
2-(1-Benzyl-3-hydroxy-2-oxoindol-3-yl)acetonitrile
CID 53235974
2-Indolinone, 1-benzyl-3-(2-(diethylamino)ethoxy)-3-methyl-, hydrochloride
CID 37006
2H-Indol-2-one, 1,3-dihydro-3-methyl-3-(3-(4-morpholinyl)propoxy)-1-(phenylmethyl)-, hydrochloride (1:1)
CID 37430

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile?
The IUPAC name of 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile (CID 134968069) is 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile?
The canonical SMILES for 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile is N#CCCN1C(=O)C2(CO2)c2ccccc21.
What is the InChIKey of 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile?
The InChIKey is NADXBGUJRXKDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-6-3-7-14-10-5-2-1-4-9(10)12(8-16-12)11(14)15/h1-2,4-5H,3,7-8H2.
What are the key properties of 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile?
3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile has a molecular weight of 214.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile is sourced from PubChem (CID 134968069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).