2-formyl-2-methylpentanedinitrile

C7H8N2O — CID 12922793

IUPAC2-formyl-2-methylpentanedinitrile
SMILESCC(C#N)(C=O)CCC#N
InChIInChI=1S/C7H8N2O/c1-7(5-9,6-10)3-2-4-8/h6H,2-3H2,1H3
InChIKeyVPLTVHHZASQXDH-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.02
Rot. Bonds3

About 2-formyl-2-methylpentanedinitrile

2-formyl-2-methylpentanedinitrile (PubChem CID 12922793) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-formyl-2-methylpentanedinitrile.

Molecular Properties

Compound Name2-formyl-2-methylpentanedinitrile
PubChem CID12922793
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name2-formyl-2-methylpentanedinitrile
SMILESCC(C#N)(C=O)CCC#N
InChIInChI=1S/C7H8N2O/c1-7(5-9,6-10)3-2-4-8/h6H,2-3H2,1H3
InChIKeyVPLTVHHZASQXDH-UHFFFAOYSA-N
XLogP1.02
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-2-methylpentanedinitrile?
The IUPAC name of 2-formyl-2-methylpentanedinitrile (CID 12922793) is 2-formyl-2-methylpentanedinitrile.
What is the SMILES notation for 2-formyl-2-methylpentanedinitrile?
The canonical SMILES for 2-formyl-2-methylpentanedinitrile is CC(C#N)(C=O)CCC#N.
What is the InChIKey of 2-formyl-2-methylpentanedinitrile?
The InChIKey is VPLTVHHZASQXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-7(5-9,6-10)3-2-4-8/h6H,2-3H2,1H3.
What are the key properties of 2-formyl-2-methylpentanedinitrile?
2-formyl-2-methylpentanedinitrile has a molecular weight of 136.15 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-2-methylpentanedinitrile is sourced from PubChem (CID 12922793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).