5-propan-2-yl-1,4-oxazepane-2-carbonitrile

C9H16N2O — CID 106352707

IUPAC5-propan-2-yl-1,4-oxazepane-2-carbonitrile
SMILESCC(C)C1CCOC(C#N)CN1
InChIInChI=1S/C9H16N2O/c1-7(2)9-3-4-12-8(5-10)6-11-9/h7-9,11H,3-4,6H2,1-2H3
InChIKeyDTUAOYWRZARQSR-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.91
Rot. Bonds1

About 5-propan-2-yl-1,4-oxazepane-2-carbonitrile

5-propan-2-yl-1,4-oxazepane-2-carbonitrile (PubChem CID 106352707) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-propan-2-yl-1,4-oxazepane-2-carbonitrile.

Molecular Properties

Compound Name5-propan-2-yl-1,4-oxazepane-2-carbonitrile
PubChem CID106352707
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name5-propan-2-yl-1,4-oxazepane-2-carbonitrile
SMILESCC(C)C1CCOC(C#N)CN1
InChIInChI=1S/C9H16N2O/c1-7(2)9-3-4-12-8(5-10)6-11-9/h7-9,11H,3-4,6H2,1-2H3
InChIKeyDTUAOYWRZARQSR-UHFFFAOYSA-N
XLogP0.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-propan-2-yl-1,4-oxazepane-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,4-oxazepane-2-carbonitrile?
The IUPAC name of 5-propan-2-yl-1,4-oxazepane-2-carbonitrile (CID 106352707) is 5-propan-2-yl-1,4-oxazepane-2-carbonitrile.
What is the SMILES notation for 5-propan-2-yl-1,4-oxazepane-2-carbonitrile?
The canonical SMILES for 5-propan-2-yl-1,4-oxazepane-2-carbonitrile is CC(C)C1CCOC(C#N)CN1.
What is the InChIKey of 5-propan-2-yl-1,4-oxazepane-2-carbonitrile?
The InChIKey is DTUAOYWRZARQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(2)9-3-4-12-8(5-10)6-11-9/h7-9,11H,3-4,6H2,1-2H3.
What are the key properties of 5-propan-2-yl-1,4-oxazepane-2-carbonitrile?
5-propan-2-yl-1,4-oxazepane-2-carbonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,4-oxazepane-2-carbonitrile is sourced from PubChem (CID 106352707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).