2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine

C5H9ClN2 — CID 174892861

IUPAC2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESClC1=NCCCCN1
InChIInChI=1S/C5H9ClN2/c6-5-7-3-1-2-4-8-5/h1-4H2,(H,7,8)
InChIKeyGXJJANHTJXKLNL-UHFFFAOYSA-N
MW132.59 g/mol
LogP0.96
Rot. Bonds

About 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine

2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 174892861) has the molecular formula C5H9ClN2 and a molecular weight of 132.59 g/mol. Its IUPAC name is 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID174892861
Molecular FormulaC5H9ClN2
Molecular Weight132.59 g/mol
Exact Mass132.05
IUPAC Name2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESClC1=NCCCCN1
InChIInChI=1S/C5H9ClN2/c6-5-7-3-1-2-4-8-5/h1-4H2,(H,7,8)
InChIKeyGXJJANHTJXKLNL-UHFFFAOYSA-N
XLogP0.96
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.59
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 174892861) is 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine is ClC1=NCCCCN1.
What is the InChIKey of 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is GXJJANHTJXKLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN2/c6-5-7-3-1-2-4-8-5/h1-4H2,(H,7,8).
What are the key properties of 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 132.59 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 174892861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).