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

C13H12ClN3O2 — CID 79335888

IUPAC3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C13H12ClN3O2/c1-7(3-4-15)17(2)11-6-10-8(5-9(11)14)12(18)13(19)16-10/h5-7H,3H2,1-2H3,(H,16,18,19)
InChIKeyQXLCOCMWTMXLDE-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.21
Rot. Bonds3

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

3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile (PubChem CID 79335888) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile
PubChem CID79335888
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C13H12ClN3O2/c1-7(3-4-15)17(2)11-6-10-8(5-9(11)14)12(18)13(19)16-10/h5-7H,3H2,1-2H3,(H,16,18,19)
InChIKeyQXLCOCMWTMXLDE-UHFFFAOYSA-N
XLogP2.21
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.21
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]butanenitrile?
The IUPAC name of 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile (CID 79335888) is 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile is CC(CC#N)N(C)c1cc2c(cc1Cl)C(=O)C(=O)N2.
What is the InChIKey of 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile?
The InChIKey is QXLCOCMWTMXLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-7(3-4-15)17(2)11-6-10-8(5-9(11)14)12(18)13(19)16-10/h5-7H,3H2,1-2H3,(H,16,18,19).
What are the key properties of 3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile?
3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile has a molecular weight of 277.71 g/mol, XLogP of 2.21, 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]butanenitrile is sourced from PubChem (CID 79335888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).