3-phenyl-2-tritiopropanenitrile

C9H9N — CID 58498504

IUPAC3-phenyl-2-tritiopropanenitrile
SMILES[3H]C(C#N)Cc1ccccc1
InChIInChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2/i4T
InChIKeyACRWYXSKEHUQDB-IBTRZKOZSA-N
MW133.19 g/mol
LogP2.14
Rot. Bonds2

About 3-phenyl-2-tritiopropanenitrile

3-phenyl-2-tritiopropanenitrile (PubChem CID 58498504) has the molecular formula C9H9N and a molecular weight of 133.19 g/mol. Its IUPAC name is 3-phenyl-2-tritiopropanenitrile.

Molecular Properties

Compound Name3-phenyl-2-tritiopropanenitrile
PubChem CID58498504
Molecular FormulaC9H9N
Molecular Weight133.19 g/mol
Exact Mass133.08
IUPAC Name3-phenyl-2-tritiopropanenitrile
SMILES[3H]C(C#N)Cc1ccccc1
InChIInChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2/i4T
InChIKeyACRWYXSKEHUQDB-IBTRZKOZSA-N
XLogP2.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-tritiopropanenitrile?
The IUPAC name of 3-phenyl-2-tritiopropanenitrile (CID 58498504) is 3-phenyl-2-tritiopropanenitrile.
What is the SMILES notation for 3-phenyl-2-tritiopropanenitrile?
The canonical SMILES for 3-phenyl-2-tritiopropanenitrile is [3H]C(C#N)Cc1ccccc1.
What is the InChIKey of 3-phenyl-2-tritiopropanenitrile?
The InChIKey is ACRWYXSKEHUQDB-IBTRZKOZSA-N. The full InChI is InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2/i4T.
What are the key properties of 3-phenyl-2-tritiopropanenitrile?
3-phenyl-2-tritiopropanenitrile has a molecular weight of 133.19 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-tritiopropanenitrile is sourced from PubChem (CID 58498504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).