2-deuterio-3,6-dihydro-2H-azepine

C6H9N — CID 175703509

IUPAC2-deuterio-3,6-dihydro-2H-azepine
SMILES[2H]C1CC=CCC=N1
InChIInChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h1-2,5H,3-4,6H2/i6D
InChIKeyQBZFVQWPGSKZKB-RAMDWTOOSA-N
MW96.15 g/mol
LogP1.41
Rot. Bonds

About 2-deuterio-3,6-dihydro-2H-azepine

2-deuterio-3,6-dihydro-2H-azepine (PubChem CID 175703509) has the molecular formula C6H9N and a molecular weight of 96.15 g/mol. Its IUPAC name is 2-deuterio-3,6-dihydro-2H-azepine.

Molecular Properties

Compound Name2-deuterio-3,6-dihydro-2H-azepine
PubChem CID175703509
Molecular FormulaC6H9N
Molecular Weight96.15 g/mol
Exact Mass96.08
IUPAC Name2-deuterio-3,6-dihydro-2H-azepine
SMILES[2H]C1CC=CCC=N1
InChIInChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h1-2,5H,3-4,6H2/i6D
InChIKeyQBZFVQWPGSKZKB-RAMDWTOOSA-N
XLogP1.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.15
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-3,6-dihydro-2H-azepine?
The IUPAC name of 2-deuterio-3,6-dihydro-2H-azepine (CID 175703509) is 2-deuterio-3,6-dihydro-2H-azepine.
What is the SMILES notation for 2-deuterio-3,6-dihydro-2H-azepine?
The canonical SMILES for 2-deuterio-3,6-dihydro-2H-azepine is [2H]C1CC=CCC=N1.
What is the InChIKey of 2-deuterio-3,6-dihydro-2H-azepine?
The InChIKey is QBZFVQWPGSKZKB-RAMDWTOOSA-N. The full InChI is InChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h1-2,5H,3-4,6H2/i6D.
What are the key properties of 2-deuterio-3,6-dihydro-2H-azepine?
2-deuterio-3,6-dihydro-2H-azepine has a molecular weight of 96.15 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-3,6-dihydro-2H-azepine is sourced from PubChem (CID 175703509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).