(1Z)-2-chloro-4,7-dihydro-1,3-diazocine

C6H7ClN2 — CID 143596783

IUPAC(1Z)-2-chloro-4,7-dihydro-1,3-diazocine
SMILESClC1=N/CC=CC/C=N\1
InChIInChI=1S/C6H7ClN2/c7-6-8-4-2-1-3-5-9-6/h1-2,5H,3-4H2/b2-1?,8-6-,9-5-
InChIKeyHDJGIYWHWXDQIY-GADKVWAKSA-N
MW142.59 g/mol
LogP1.61
Rot. Bonds

About (1Z)-2-chloro-4,7-dihydro-1,3-diazocine

(1Z)-2-chloro-4,7-dihydro-1,3-diazocine (PubChem CID 143596783) has the molecular formula C6H7ClN2 and a molecular weight of 142.59 g/mol. Its IUPAC name is (1Z)-2-chloro-4,7-dihydro-1,3-diazocine.

Molecular Properties

Compound Name(1Z)-2-chloro-4,7-dihydro-1,3-diazocine
PubChem CID143596783
Molecular FormulaC6H7ClN2
Molecular Weight142.59 g/mol
Exact Mass142.03
IUPAC Name(1Z)-2-chloro-4,7-dihydro-1,3-diazocine
SMILESClC1=N/CC=CC/C=N\1
InChIInChI=1S/C6H7ClN2/c7-6-8-4-2-1-3-5-9-6/h1-2,5H,3-4H2/b2-1?,8-6-,9-5-
InChIKeyHDJGIYWHWXDQIY-GADKVWAKSA-N
XLogP1.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.59
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-chloro-4,7-dihydro-1,3-diazocine?
The IUPAC name of (1Z)-2-chloro-4,7-dihydro-1,3-diazocine (CID 143596783) is (1Z)-2-chloro-4,7-dihydro-1,3-diazocine.
What is the SMILES notation for (1Z)-2-chloro-4,7-dihydro-1,3-diazocine?
The canonical SMILES for (1Z)-2-chloro-4,7-dihydro-1,3-diazocine is ClC1=N/CC=CC/C=N\1.
What is the InChIKey of (1Z)-2-chloro-4,7-dihydro-1,3-diazocine?
The InChIKey is HDJGIYWHWXDQIY-GADKVWAKSA-N. The full InChI is InChI=1S/C6H7ClN2/c7-6-8-4-2-1-3-5-9-6/h1-2,5H,3-4H2/b2-1?,8-6-,9-5-.
What are the key properties of (1Z)-2-chloro-4,7-dihydro-1,3-diazocine?
(1Z)-2-chloro-4,7-dihydro-1,3-diazocine has a molecular weight of 142.59 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-chloro-4,7-dihydro-1,3-diazocine is sourced from PubChem (CID 143596783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).