3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile

C12H10ClN3O2 — CID 79336709

IUPAC3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C12H10ClN3O2/c1-16(4-2-3-14)10-6-9-7(5-8(10)13)11(17)12(18)15-9/h5-6H,2,4H2,1H3,(H,15,17,18)
InChIKeyDAKGWJVHPUVYAV-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.82
Rot. Bonds3

About 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile

3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile (PubChem CID 79336709) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
PubChem CID79336709
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C12H10ClN3O2/c1-16(4-2-3-14)10-6-9-7(5-8(10)13)11(17)12(18)15-9/h5-6H,2,4H2,1H3,(H,15,17,18)
InChIKeyDAKGWJVHPUVYAV-UHFFFAOYSA-N
XLogP1.82
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile (CID 79336709) is 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile is CN(CCC#N)c1cc2c(cc1Cl)C(=O)C(=O)N2.
What is the InChIKey of 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile?
The InChIKey is DAKGWJVHPUVYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-16(4-2-3-14)10-6-9-7(5-8(10)13)11(17)12(18)15-9/h5-6H,2,4H2,1H3,(H,15,17,18).
What are the key properties of 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile?
3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile has a molecular weight of 263.68 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile is sourced from PubChem (CID 79336709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).