3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile

C16H20N2O — CID 55148231

IUPAC3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)C1CCCCCC1=O
InChIInChI=1S/C16H20N2O/c1-18(15-8-3-2-4-9-16(15)19)12-14-7-5-6-13(10-14)11-17/h5-7,10,15H,2-4,8-9,12H2,1H3
InChIKeyNNOZZFJUCVCFFV-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.89
Rot. Bonds3

About 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile

3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile (PubChem CID 55148231) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile
PubChem CID55148231
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)C1CCCCCC1=O
InChIInChI=1S/C16H20N2O/c1-18(15-8-3-2-4-9-16(15)19)12-14-7-5-6-13(10-14)11-17/h5-7,10,15H,2-4,8-9,12H2,1H3
InChIKeyNNOZZFJUCVCFFV-UHFFFAOYSA-N
XLogP2.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile (CID 55148231) is 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)C1CCCCCC1=O.
What is the InChIKey of 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile?
The InChIKey is NNOZZFJUCVCFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-18(15-8-3-2-4-9-16(15)19)12-14-7-5-6-13(10-14)11-17/h5-7,10,15H,2-4,8-9,12H2,1H3.
What are the key properties of 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile?
3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(2-oxocycloheptyl)amino]methyl]benzonitrile is sourced from PubChem (CID 55148231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).