buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione)

C15H15N3O4 — CID 86584103

IUPACbuta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione)
SMILESC=CC#N.C=CC=C.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/2C4H3NO2.C4H6.C3H3N/c2*6-3-1-2-4(7)5-3;1-3-4-2;1-2-3-4/h2*1-2H,(H,5,6,7);3-4H,1-2H2;2H,1H2
InChIKeyHLNPGJLLTXBLEE-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.45
Rot. Bonds1

About buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione)

buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione) (PubChem CID 86584103) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione).

Molecular Properties

Compound Namebuta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione)
PubChem CID86584103
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namebuta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione)
SMILESC=CC#N.C=CC=C.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/2C4H3NO2.C4H6.C3H3N/c2*6-3-1-2-4(7)5-3;1-3-4-2;1-2-3-4/h2*1-2H,(H,5,6,7);3-4H,1-2H2;2H,1H2
InChIKeyHLNPGJLLTXBLEE-UHFFFAOYSA-N
XLogP0.45
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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;prop-2-enenitrile;bis(pyrrole-2,5-dione)?
The IUPAC name of buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione) (CID 86584103) is buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione).
What is the SMILES notation for buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione)?
The canonical SMILES for buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione) is C=CC#N.C=CC=C.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1.
What is the InChIKey of buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione)?
The InChIKey is HLNPGJLLTXBLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H3NO2.C4H6.C3H3N/c2*6-3-1-2-4(7)5-3;1-3-4-2;1-2-3-4/h2*1-2H,(H,5,6,7);3-4H,1-2H2;2H,1H2.
What are the key properties of buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione)?
buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione) has a molecular weight of 301.30 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;prop-2-enenitrile;bis(pyrrole-2,5-dione) is sourced from PubChem (CID 86584103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).