1-pyridin-3-yl-1,4-diazepane

C10H15N3 — CID 10654891

IUPAC1-pyridin-3-yl-1,4-diazepane
SMILESc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
InChIKeyJBOVXXZNZSULJJ-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.88
Rot. Bonds1

About 1-pyridin-3-yl-1,4-diazepane

1-pyridin-3-yl-1,4-diazepane (PubChem CID 10654891) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-pyridin-3-yl-1,4-diazepane
PubChem CID10654891
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name1-pyridin-3-yl-1,4-diazepane
SMILESc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
InChIKeyJBOVXXZNZSULJJ-UHFFFAOYSA-N
XLogP0.88
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-1,4-diazepane?
The IUPAC name of 1-pyridin-3-yl-1,4-diazepane (CID 10654891) is 1-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for 1-pyridin-3-yl-1,4-diazepane is c1cncc(N2CCCNCC2)c1.
What is the InChIKey of 1-pyridin-3-yl-1,4-diazepane?
The InChIKey is JBOVXXZNZSULJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2.
What are the key properties of 1-pyridin-3-yl-1,4-diazepane?
1-pyridin-3-yl-1,4-diazepane has a molecular weight of 177.25 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 10654891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).