2-deuterio-3-phenylbut-3-enenitrile

C10H9N — CID 44613726

IUPAC2-deuterio-3-phenylbut-3-enenitrile
SMILES[2H]C(C#N)C(=C)c1ccccc1
InChIInChI=1S/C10H9N/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6H,1,7H2/i7D
InChIKeyQMFVYCZFUFUWDG-WHRKIXHSSA-N
MW144.20 g/mol
LogP2.61
Rot. Bonds2

About 2-deuterio-3-phenylbut-3-enenitrile

2-deuterio-3-phenylbut-3-enenitrile (PubChem CID 44613726) has the molecular formula C10H9N and a molecular weight of 144.20 g/mol. Its IUPAC name is 2-deuterio-3-phenylbut-3-enenitrile.

Molecular Properties

Compound Name2-deuterio-3-phenylbut-3-enenitrile
PubChem CID44613726
Molecular FormulaC10H9N
Molecular Weight144.20 g/mol
Exact Mass144.08
IUPAC Name2-deuterio-3-phenylbut-3-enenitrile
SMILES[2H]C(C#N)C(=C)c1ccccc1
InChIInChI=1S/C10H9N/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6H,1,7H2/i7D
InChIKeyQMFVYCZFUFUWDG-WHRKIXHSSA-N
XLogP2.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-3-phenylbut-3-enenitrile?
The IUPAC name of 2-deuterio-3-phenylbut-3-enenitrile (CID 44613726) is 2-deuterio-3-phenylbut-3-enenitrile.
What is the SMILES notation for 2-deuterio-3-phenylbut-3-enenitrile?
The canonical SMILES for 2-deuterio-3-phenylbut-3-enenitrile is [2H]C(C#N)C(=C)c1ccccc1.
What is the InChIKey of 2-deuterio-3-phenylbut-3-enenitrile?
The InChIKey is QMFVYCZFUFUWDG-WHRKIXHSSA-N. The full InChI is InChI=1S/C10H9N/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6H,1,7H2/i7D.
What are the key properties of 2-deuterio-3-phenylbut-3-enenitrile?
2-deuterio-3-phenylbut-3-enenitrile has a molecular weight of 144.20 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-3-phenylbut-3-enenitrile is sourced from PubChem (CID 44613726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).