buta-1,3-diene-1,1,3-tricarbonitrile

C7H3N3 — CID 87122431

IUPACbuta-1,3-diene-1,1,3-tricarbonitrile
SMILESC=C(C#N)C=C(C#N)C#N
InChIInChI=1S/C7H3N3/c1-6(3-8)2-7(4-9)5-10/h2H,1H2
InChIKeyQGFYGXTVVSVIKD-UHFFFAOYSA-N
MW129.12 g/mol
LogP1.04
Rot. Bonds1

About buta-1,3-diene-1,1,3-tricarbonitrile

buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 87122431) has the molecular formula C7H3N3 and a molecular weight of 129.12 g/mol. Its IUPAC name is buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Namebuta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID87122431
Molecular FormulaC7H3N3
Molecular Weight129.12 g/mol
Exact Mass129.03
IUPAC Namebuta-1,3-diene-1,1,3-tricarbonitrile
SMILESC=C(C#N)C=C(C#N)C#N
InChIInChI=1S/C7H3N3/c1-6(3-8)2-7(4-9)5-10/h2H,1H2
InChIKeyQGFYGXTVVSVIKD-UHFFFAOYSA-N
XLogP1.04
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of buta-1,3-diene-1,1,3-tricarbonitrile (CID 87122431) is buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for buta-1,3-diene-1,1,3-tricarbonitrile is C=C(C#N)C=C(C#N)C#N.
What is the InChIKey of buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is QGFYGXTVVSVIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3/c1-6(3-8)2-7(4-9)5-10/h2H,1H2.
What are the key properties of buta-1,3-diene-1,1,3-tricarbonitrile?
buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 129.12 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 87122431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).