1-(6-bromo-3-pyridinyl)-1,4-diazepane

C10H14BrN3 — CID 10131290

IUPAC1-(6-bromo-3-pyridinyl)-1,4-diazepane
SMILESBrc1ccc(N2CCCNCC2)cn1
InChIInChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2
InChIKeyJRNYLCIPPWHNEJ-UHFFFAOYSA-N
MW256.15 g/mol
LogP1.64
Rot. Bonds1

About 1-(6-bromo-3-pyridinyl)-1,4-diazepane

1-(6-bromo-3-pyridinyl)-1,4-diazepane (PubChem CID 10131290) has the molecular formula C10H14BrN3 and a molecular weight of 256.15 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)-1,4-diazepane
PubChem CID10131290
Molecular FormulaC10H14BrN3
Molecular Weight256.15 g/mol
Exact Mass255.04
IUPAC Name1-(6-bromo-3-pyridinyl)-1,4-diazepane
SMILESBrc1ccc(N2CCCNCC2)cn1
InChIInChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2
InChIKeyJRNYLCIPPWHNEJ-UHFFFAOYSA-N
XLogP1.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(6-bromo-3-pyridinyl)-1,4-diazepane (CID 10131290) is 1-(6-bromo-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)-1,4-diazepane is Brc1ccc(N2CCCNCC2)cn1.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)-1,4-diazepane?
The InChIKey is JRNYLCIPPWHNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2.
What are the key properties of 1-(6-bromo-3-pyridinyl)-1,4-diazepane?
1-(6-bromo-3-pyridinyl)-1,4-diazepane has a molecular weight of 256.15 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 10131290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).