1-(trideuteriomethyl)cyclohexa-1,3-diene

C7H10 — CID 154587869

IUPAC1-(trideuteriomethyl)cyclohexa-1,3-diene
SMILES[2H]C([2H])([2H])C1=CC=CCC1
InChIInChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3/i1D3
InChIKeyQMFJIJFIHIDENY-FIBGUPNXSA-N
MW97.18 g/mol
LogP2.28
Rot. Bonds1

About 1-(trideuteriomethyl)cyclohexa-1,3-diene

1-(trideuteriomethyl)cyclohexa-1,3-diene (PubChem CID 154587869) has the molecular formula C7H10 and a molecular weight of 97.18 g/mol. Its IUPAC name is 1-(trideuteriomethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(trideuteriomethyl)cyclohexa-1,3-diene
PubChem CID154587869
Molecular FormulaC7H10
Molecular Weight97.18 g/mol
Exact Mass97.10
IUPAC Name1-(trideuteriomethyl)cyclohexa-1,3-diene
SMILES[2H]C([2H])([2H])C1=CC=CCC1
InChIInChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3/i1D3
InChIKeyQMFJIJFIHIDENY-FIBGUPNXSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.18
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(trideuteriomethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(trideuteriomethyl)cyclohexa-1,3-diene (CID 154587869) is 1-(trideuteriomethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(trideuteriomethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(trideuteriomethyl)cyclohexa-1,3-diene is [2H]C([2H])([2H])C1=CC=CCC1.
What is the InChIKey of 1-(trideuteriomethyl)cyclohexa-1,3-diene?
The InChIKey is QMFJIJFIHIDENY-FIBGUPNXSA-N. The full InChI is InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3/i1D3.
What are the key properties of 1-(trideuteriomethyl)cyclohexa-1,3-diene?
1-(trideuteriomethyl)cyclohexa-1,3-diene has a molecular weight of 97.18 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuteriomethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 154587869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).