2-cyclohexyl-1H-1,4-diazepine

C11H16N2 — CID 18329612

IUPAC2-cyclohexyl-1H-1,4-diazepine
SMILESC1=CNC(C2CCCCC2)=CN=C1
InChIInChI=1S/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h4,7-10,13H,1-3,5-6H2
InChIKeyTUTDGURTXGXSCW-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.60
Rot. Bonds1

About 2-cyclohexyl-1H-1,4-diazepine

2-cyclohexyl-1H-1,4-diazepine (PubChem CID 18329612) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-cyclohexyl-1H-1,4-diazepine.

Molecular Properties

Compound Name2-cyclohexyl-1H-1,4-diazepine
PubChem CID18329612
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-cyclohexyl-1H-1,4-diazepine
SMILESC1=CNC(C2CCCCC2)=CN=C1
InChIInChI=1S/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h4,7-10,13H,1-3,5-6H2
InChIKeyTUTDGURTXGXSCW-UHFFFAOYSA-N
XLogP2.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1H-1,4-diazepine?
The IUPAC name of 2-cyclohexyl-1H-1,4-diazepine (CID 18329612) is 2-cyclohexyl-1H-1,4-diazepine.
What is the SMILES notation for 2-cyclohexyl-1H-1,4-diazepine?
The canonical SMILES for 2-cyclohexyl-1H-1,4-diazepine is C1=CNC(C2CCCCC2)=CN=C1.
What is the InChIKey of 2-cyclohexyl-1H-1,4-diazepine?
The InChIKey is TUTDGURTXGXSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h4,7-10,13H,1-3,5-6H2.
What are the key properties of 2-cyclohexyl-1H-1,4-diazepine?
2-cyclohexyl-1H-1,4-diazepine has a molecular weight of 176.26 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1H-1,4-diazepine is sourced from PubChem (CID 18329612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).