2-propan-2-ylazepane-4-carbonitrile

C10H18N2 — CID 173279027

IUPAC2-propan-2-ylazepane-4-carbonitrile
SMILESCC(C)C1CC(C#N)CCCN1
InChIInChI=1S/C10H18N2/c1-8(2)10-6-9(7-11)4-3-5-12-10/h8-10,12H,3-6H2,1-2H3
InChIKeyPKXDDPUBXODVII-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.92
Rot. Bonds1

About 2-propan-2-ylazepane-4-carbonitrile

2-propan-2-ylazepane-4-carbonitrile (PubChem CID 173279027) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 2-propan-2-ylazepane-4-carbonitrile.

Molecular Properties

Compound Name2-propan-2-ylazepane-4-carbonitrile
PubChem CID173279027
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name2-propan-2-ylazepane-4-carbonitrile
SMILESCC(C)C1CC(C#N)CCCN1
InChIInChI=1S/C10H18N2/c1-8(2)10-6-9(7-11)4-3-5-12-10/h8-10,12H,3-6H2,1-2H3
InChIKeyPKXDDPUBXODVII-UHFFFAOYSA-N
XLogP1.92
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylazepane-4-carbonitrile?
The IUPAC name of 2-propan-2-ylazepane-4-carbonitrile (CID 173279027) is 2-propan-2-ylazepane-4-carbonitrile.
What is the SMILES notation for 2-propan-2-ylazepane-4-carbonitrile?
The canonical SMILES for 2-propan-2-ylazepane-4-carbonitrile is CC(C)C1CC(C#N)CCCN1.
What is the InChIKey of 2-propan-2-ylazepane-4-carbonitrile?
The InChIKey is PKXDDPUBXODVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-8(2)10-6-9(7-11)4-3-5-12-10/h8-10,12H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-ylazepane-4-carbonitrile?
2-propan-2-ylazepane-4-carbonitrile has a molecular weight of 166.27 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylazepane-4-carbonitrile is sourced from PubChem (CID 173279027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).