2-(2-deuterio-1-phenylethylidene)propanedinitrile

C11H8N2 — CID 10797212

IUPAC2-(2-deuterio-1-phenylethylidene)propanedinitrile
SMILES[2H]CC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C11H8N2/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6H,1H3/i1D
InChIKeyZVOMMPYHGITOEF-MICDWDOJSA-N
MW169.21 g/mol
LogP2.51
Rot. Bonds2

About 2-(2-deuterio-1-phenylethylidene)propanedinitrile

2-(2-deuterio-1-phenylethylidene)propanedinitrile (PubChem CID 10797212) has the molecular formula C11H8N2 and a molecular weight of 169.21 g/mol. Its IUPAC name is 2-(2-deuterio-1-phenylethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-deuterio-1-phenylethylidene)propanedinitrile
PubChem CID10797212
Molecular FormulaC11H8N2
Molecular Weight169.21 g/mol
Exact Mass169.08
IUPAC Name2-(2-deuterio-1-phenylethylidene)propanedinitrile
SMILES[2H]CC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C11H8N2/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6H,1H3/i1D
InChIKeyZVOMMPYHGITOEF-MICDWDOJSA-N
XLogP2.51
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-deuterio-1-phenylethylidene)propanedinitrile?
The IUPAC name of 2-(2-deuterio-1-phenylethylidene)propanedinitrile (CID 10797212) is 2-(2-deuterio-1-phenylethylidene)propanedinitrile.
What is the SMILES notation for 2-(2-deuterio-1-phenylethylidene)propanedinitrile?
The canonical SMILES for 2-(2-deuterio-1-phenylethylidene)propanedinitrile is [2H]CC(=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-(2-deuterio-1-phenylethylidene)propanedinitrile?
The InChIKey is ZVOMMPYHGITOEF-MICDWDOJSA-N. The full InChI is InChI=1S/C11H8N2/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6H,1H3/i1D.
What are the key properties of 2-(2-deuterio-1-phenylethylidene)propanedinitrile?
2-(2-deuterio-1-phenylethylidene)propanedinitrile has a molecular weight of 169.21 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-deuterio-1-phenylethylidene)propanedinitrile is sourced from PubChem (CID 10797212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).