2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile

C12H13N3O — CID 82235293

IUPAC2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile
SMILESCNC1C(=O)N(CC#N)c2ccc(C)cc21
InChIInChI=1S/C12H13N3O/c1-8-3-4-10-9(7-8)11(14-2)12(16)15(10)6-5-13/h3-4,7,11,14H,6H2,1-2H3
InChIKeyXEEAJJWZFRVDHB-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.13
Rot. Bonds2

About 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile

2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile (PubChem CID 82235293) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile
PubChem CID82235293
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile
SMILESCNC1C(=O)N(CC#N)c2ccc(C)cc21
InChIInChI=1S/C12H13N3O/c1-8-3-4-10-9(7-8)11(14-2)12(16)15(10)6-5-13/h3-4,7,11,14H,6H2,1-2H3
InChIKeyXEEAJJWZFRVDHB-UHFFFAOYSA-N
XLogP1.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile?
The IUPAC name of 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile (CID 82235293) is 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile is CNC1C(=O)N(CC#N)c2ccc(C)cc21.
What is the InChIKey of 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile?
The InChIKey is XEEAJJWZFRVDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-3-4-10-9(7-8)11(14-2)12(16)15(10)6-5-13/h3-4,7,11,14H,6H2,1-2H3.
What are the key properties of 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile?
2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(methylamino)-2-oxo-3H-indol-1-yl]acetonitrile is sourced from PubChem (CID 82235293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).