1-(furan-2-yl)-1,4-diazepane

C9H14N2O — CID 63949563

IUPAC1-(furan-2-yl)-1,4-diazepane
SMILESc1coc(N2CCCNCC2)c1
InChIInChI=1S/C9H14N2O/c1-3-9(12-8-1)11-6-2-4-10-5-7-11/h1,3,8,10H,2,4-7H2
InChIKeyAJPOKWHVFMHPET-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.08
Rot. Bonds1

About 1-(furan-2-yl)-1,4-diazepane

1-(furan-2-yl)-1,4-diazepane (PubChem CID 63949563) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(furan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(furan-2-yl)-1,4-diazepane
PubChem CID63949563
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(furan-2-yl)-1,4-diazepane
SMILESc1coc(N2CCCNCC2)c1
InChIInChI=1S/C9H14N2O/c1-3-9(12-8-1)11-6-2-4-10-5-7-11/h1,3,8,10H,2,4-7H2
InChIKeyAJPOKWHVFMHPET-UHFFFAOYSA-N
XLogP1.08
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-1,4-diazepane?
The IUPAC name of 1-(furan-2-yl)-1,4-diazepane (CID 63949563) is 1-(furan-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(furan-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(furan-2-yl)-1,4-diazepane is c1coc(N2CCCNCC2)c1.
What is the InChIKey of 1-(furan-2-yl)-1,4-diazepane?
The InChIKey is AJPOKWHVFMHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-9(12-8-1)11-6-2-4-10-5-7-11/h1,3,8,10H,2,4-7H2.
What are the key properties of 1-(furan-2-yl)-1,4-diazepane?
1-(furan-2-yl)-1,4-diazepane has a molecular weight of 166.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-1,4-diazepane is sourced from PubChem (CID 63949563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).