8-chloro-3,4-dihydroazocine

C7H8ClN — CID 174311497

IUPAC8-chloro-3,4-dihydroazocine
SMILESClC1=CC=CCCC=N1
InChIInChI=1S/C7H8ClN/c8-7-5-3-1-2-4-6-9-7/h1,3,5-6H,2,4H2
InChIKeyYXTAPFASZMBZCE-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.49
Rot. Bonds

About 8-chloro-3,4-dihydroazocine

8-chloro-3,4-dihydroazocine (PubChem CID 174311497) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 8-chloro-3,4-dihydroazocine.

Molecular Properties

Compound Name8-chloro-3,4-dihydroazocine
PubChem CID174311497
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name8-chloro-3,4-dihydroazocine
SMILESClC1=CC=CCCC=N1
InChIInChI=1S/C7H8ClN/c8-7-5-3-1-2-4-6-9-7/h1,3,5-6H,2,4H2
InChIKeyYXTAPFASZMBZCE-UHFFFAOYSA-N
XLogP2.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,4-dihydroazocine?
The IUPAC name of 8-chloro-3,4-dihydroazocine (CID 174311497) is 8-chloro-3,4-dihydroazocine.
What is the SMILES notation for 8-chloro-3,4-dihydroazocine?
The canonical SMILES for 8-chloro-3,4-dihydroazocine is ClC1=CC=CCCC=N1.
What is the InChIKey of 8-chloro-3,4-dihydroazocine?
The InChIKey is YXTAPFASZMBZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c8-7-5-3-1-2-4-6-9-7/h1,3,5-6H,2,4H2.
What are the key properties of 8-chloro-3,4-dihydroazocine?
8-chloro-3,4-dihydroazocine has a molecular weight of 141.60 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,4-dihydroazocine is sourced from PubChem (CID 174311497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).