1-deuterio-2,3,4,7-tetrahydroazepine

C6H11N — CID 175703493

IUPAC1-deuterio-2,3,4,7-tetrahydroazepine
SMILES[2H]N1CC=CCCC1
InChIInChI=1S/C6H11N/c1-2-4-6-7-5-3-1/h1,3,7H,2,4-6H2/i/hD
InChIKeyYHCUZRJTNSWYCY-DYCDLGHISA-N
MW98.17 g/mol
LogP0.93
Rot. Bonds

About 1-deuterio-2,3,4,7-tetrahydroazepine

1-deuterio-2,3,4,7-tetrahydroazepine (PubChem CID 175703493) has the molecular formula C6H11N and a molecular weight of 98.17 g/mol. Its IUPAC name is 1-deuterio-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1-deuterio-2,3,4,7-tetrahydroazepine
PubChem CID175703493
Molecular FormulaC6H11N
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC Name1-deuterio-2,3,4,7-tetrahydroazepine
SMILES[2H]N1CC=CCCC1
InChIInChI=1S/C6H11N/c1-2-4-6-7-5-3-1/h1,3,7H,2,4-6H2/i/hD
InChIKeyYHCUZRJTNSWYCY-DYCDLGHISA-N
XLogP0.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 50.93
H-Bond Donors ≤ 51
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 1-deuterio-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1-deuterio-2,3,4,7-tetrahydroazepine (CID 175703493) is 1-deuterio-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1-deuterio-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1-deuterio-2,3,4,7-tetrahydroazepine is [2H]N1CC=CCCC1.
What is the InChIKey of 1-deuterio-2,3,4,7-tetrahydroazepine?
The InChIKey is YHCUZRJTNSWYCY-DYCDLGHISA-N. The full InChI is InChI=1S/C6H11N/c1-2-4-6-7-5-3-1/h1,3,7H,2,4-6H2/i/hD.
What are the key properties of 1-deuterio-2,3,4,7-tetrahydroazepine?
1-deuterio-2,3,4,7-tetrahydroazepine has a molecular weight of 98.17 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 175703493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).