4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile

C13H16N2O — CID 83187001

IUPAC4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile
SMILESCC1CCOC(c2ccc(C#N)cc2)CN1
InChIInChI=1S/C13H16N2O/c1-10-6-7-16-13(9-15-10)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyUGALIIXVHXGBQJ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.00
Rot. Bonds1

About 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile

4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile (PubChem CID 83187001) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile
PubChem CID83187001
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile
SMILESCC1CCOC(c2ccc(C#N)cc2)CN1
InChIInChI=1S/C13H16N2O/c1-10-6-7-16-13(9-15-10)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyUGALIIXVHXGBQJ-UHFFFAOYSA-N
XLogP2.00
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile
CID 106352878
2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane
CID 83186997
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane
CID 83188382
4-(4-fluorooxan-2-yl)benzonitrile
CID 146343269
2-(3-bromophenyl)-5-methyl-1,4-oxazepane
CID 83188102
2-(2-bromophenyl)-5-methyl-1,4-oxazepane
CID 83188100
4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile
CID 114154375
(2R,5S)-2-(4-fluorophenyl)-5-methylmorpholine;(5S)-2-(4-fluorophenyl)-5-methylmorpholine
CID 158378174
2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane
CID 107355170
4-[(2-methyloxolan-3-yl)amino]benzonitrile
CID 82726591
5-methyl-2-(2,4,6-trimethylphenyl)-1,4-oxazepane
CID 83188663
5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane
CID 106352811

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile?
The IUPAC name of 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile (CID 83187001) is 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile is CC1CCOC(c2ccc(C#N)cc2)CN1.
What is the InChIKey of 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile?
The InChIKey is UGALIIXVHXGBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-6-7-16-13(9-15-10)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3.
What are the key properties of 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile?
4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile is sourced from PubChem (CID 83187001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).