5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene

C7H11ClN2 — CID 176698356

IUPAC5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene
SMILESClC12C=CCN(C1)NCC2
InChIInChI=1S/C7H11ClN2/c8-7-2-1-5-10(6-7)9-4-3-7/h1-2,9H,3-6H2
InChIKeyUCSICSXFIFRYGK-UHFFFAOYSA-N
MW158.63 g/mol
LogP0.74
Rot. Bonds

About 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene

5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene (PubChem CID 176698356) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene
PubChem CID176698356
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene
SMILESClC12C=CCN(C1)NCC2
InChIInChI=1S/C7H11ClN2/c8-7-2-1-5-10(6-7)9-4-3-7/h1-2,9H,3-6H2
InChIKeyUCSICSXFIFRYGK-UHFFFAOYSA-N
XLogP0.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-Diazabicyclo[3.3.1]non-6-ene
CID 159933399

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene?
The IUPAC name of 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene (CID 176698356) is 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene is ClC12C=CCN(C1)NCC2.
What is the InChIKey of 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene?
The InChIKey is UCSICSXFIFRYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2/c8-7-2-1-5-10(6-7)9-4-3-7/h1-2,9H,3-6H2.
What are the key properties of 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene?
5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene has a molecular weight of 158.63 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,2-diazabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 176698356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).