7-deuteriocyclohepta-1,3,5-triene

C7H8 — CID 101344731

IUPAC7-deuteriocyclohepta-1,3,5-triene
SMILES[2H]C1C=CC=CC=C1
InChIInChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2/i7D
InChIKeyCHVJITGCYZJHLR-WHRKIXHSSA-N
MW93.15 g/mol
LogP2.06
Rot. Bonds

About 7-deuteriocyclohepta-1,3,5-triene

7-deuteriocyclohepta-1,3,5-triene (PubChem CID 101344731) has the molecular formula C7H8 and a molecular weight of 93.15 g/mol. Its IUPAC name is 7-deuteriocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-deuteriocyclohepta-1,3,5-triene
PubChem CID101344731
Molecular FormulaC7H8
Molecular Weight93.15 g/mol
Exact Mass93.07
IUPAC Name7-deuteriocyclohepta-1,3,5-triene
SMILES[2H]C1C=CC=CC=C1
InChIInChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2/i7D
InChIKeyCHVJITGCYZJHLR-WHRKIXHSSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.15
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 7-deuteriocyclohepta-1,3,5-triene?
The IUPAC name of 7-deuteriocyclohepta-1,3,5-triene (CID 101344731) is 7-deuteriocyclohepta-1,3,5-triene.
What is the SMILES notation for 7-deuteriocyclohepta-1,3,5-triene?
The canonical SMILES for 7-deuteriocyclohepta-1,3,5-triene is [2H]C1C=CC=CC=C1.
What is the InChIKey of 7-deuteriocyclohepta-1,3,5-triene?
The InChIKey is CHVJITGCYZJHLR-WHRKIXHSSA-N. The full InChI is InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2/i7D.
What are the key properties of 7-deuteriocyclohepta-1,3,5-triene?
7-deuteriocyclohepta-1,3,5-triene has a molecular weight of 93.15 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-deuteriocyclohepta-1,3,5-triene is sourced from PubChem (CID 101344731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).