2-cyclohexyl-1H-1,3-diazepine

C11H16N2 — CID 70240336

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

About 2-cyclohexyl-1H-1,3-diazepine

2-cyclohexyl-1H-1,3-diazepine (PubChem CID 70240336) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-cyclohexyl-1H-1,3-diazepine.

Molecular Properties

Compound Name2-cyclohexyl-1H-1,3-diazepine
PubChem CID70240336
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-cyclohexyl-1H-1,3-diazepine
SMILESC1=CN=C(C2CCCCC2)NC=C1
InChIInChI=1S/C11H16N2/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h4-5,8-10H,1-3,6-7H2,(H,12,13)
InChIKeySDHUGJBCPTWPHS-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-1,3-diazepine?
The IUPAC name of 2-cyclohexyl-1H-1,3-diazepine (CID 70240336) is 2-cyclohexyl-1H-1,3-diazepine.
What is the SMILES notation for 2-cyclohexyl-1H-1,3-diazepine?
The canonical SMILES for 2-cyclohexyl-1H-1,3-diazepine is C1=CN=C(C2CCCCC2)NC=C1.
What is the InChIKey of 2-cyclohexyl-1H-1,3-diazepine?
The InChIKey is SDHUGJBCPTWPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h4-5,8-10H,1-3,6-7H2,(H,12,13).
What are the key properties of 2-cyclohexyl-1H-1,3-diazepine?
2-cyclohexyl-1H-1,3-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-1,3-diazepine is sourced from PubChem (CID 70240336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).