3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile

C14H16N2O2 — CID 104750694

IUPAC3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile
SMILESCN(CC(=O)C1CCOC1)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-16(9-14(17)12-5-6-18-10-12)13-4-2-3-11(7-13)8-15/h2-4,7,12H,5-6,9-10H2,1H3
InChIKeyXDJOQGQTQPVBDN-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.60
Rot. Bonds4

About 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile

3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile (PubChem CID 104750694) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile
PubChem CID104750694
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile
SMILESCN(CC(=O)C1CCOC1)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-16(9-14(17)12-5-6-18-10-12)13-4-2-3-11(7-13)8-15/h2-4,7,12H,5-6,9-10H2,1H3
InChIKeyXDJOQGQTQPVBDN-UHFFFAOYSA-N
XLogP1.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile?
The IUPAC name of 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile (CID 104750694) is 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile is CN(CC(=O)C1CCOC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile?
The InChIKey is XDJOQGQTQPVBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16(9-14(17)12-5-6-18-10-12)13-4-2-3-11(7-13)8-15/h2-4,7,12H,5-6,9-10H2,1H3.
What are the key properties of 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile?
3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile has a molecular weight of 244.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 104750694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).