2-butan-2-ylidenepropanedinitrile

C7H8N2 — CID 535478

IUPAC2-butan-2-ylidenepropanedinitrile
SMILESCCC(C)=C(C#N)C#N
InChIInChI=1S/C7H8N2/c1-3-6(2)7(4-8)5-9/h3H2,1-2H3
InChIKeyMGIVLXLHHYLSAF-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.76
Rot. Bonds1

About 2-butan-2-ylidenepropanedinitrile

2-butan-2-ylidenepropanedinitrile (PubChem CID 535478) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2-butan-2-ylidenepropanedinitrile.

Molecular Properties

Compound Name2-butan-2-ylidenepropanedinitrile
PubChem CID535478
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name2-butan-2-ylidenepropanedinitrile
SMILESCCC(C)=C(C#N)C#N
InChIInChI=1S/C7H8N2/c1-3-6(2)7(4-8)5-9/h3H2,1-2H3
InChIKeyMGIVLXLHHYLSAF-UHFFFAOYSA-N
XLogP1.76
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylidenepropanedinitrile?
The IUPAC name of 2-butan-2-ylidenepropanedinitrile (CID 535478) is 2-butan-2-ylidenepropanedinitrile.
What is the SMILES notation for 2-butan-2-ylidenepropanedinitrile?
The canonical SMILES for 2-butan-2-ylidenepropanedinitrile is CCC(C)=C(C#N)C#N.
What is the InChIKey of 2-butan-2-ylidenepropanedinitrile?
The InChIKey is MGIVLXLHHYLSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-3-6(2)7(4-8)5-9/h3H2,1-2H3.
What are the key properties of 2-butan-2-ylidenepropanedinitrile?
2-butan-2-ylidenepropanedinitrile has a molecular weight of 120.15 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylidenepropanedinitrile is sourced from PubChem (CID 535478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).