3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile

C12H14N2O — CID 21484933

IUPAC3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile
SMILESCc1cccc(N(CC=O)CCC#N)c1
InChIInChI=1S/C12H14N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,9-10H,3,7-8H2,1H3
InChIKeyYKVGQKWMEMGUCL-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.91
Rot. Bonds5

About 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile

3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile (PubChem CID 21484933) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile
PubChem CID21484933
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile
SMILESCc1cccc(N(CC=O)CCC#N)c1
InChIInChI=1S/C12H14N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,9-10H,3,7-8H2,1H3
InChIKeyYKVGQKWMEMGUCL-UHFFFAOYSA-N
XLogP1.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile?
The IUPAC name of 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile (CID 21484933) is 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile?
The canonical SMILES for 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile is Cc1cccc(N(CC=O)CCC#N)c1.
What is the InChIKey of 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile?
The InChIKey is YKVGQKWMEMGUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,9-10H,3,7-8H2,1H3.
What are the key properties of 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile?
3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile has a molecular weight of 202.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile is sourced from PubChem (CID 21484933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).